Recent Posts

Pages: 1 2 [3] 4 5 ... 10
21
TURBOMOLE Forum General / Re: DRC -i with RI-MP2
« Last post by Arnim on November 02, 2019, 10:37:54 am »
Hi Brijesh,

yes, that is possible. You have to do the RI-MP2 calculation with the ricc2 module.
Also, a NumForce run has to be done before the DRC job.

Cheers,
Arnim
22
TURBOMOLE Forum General / DRC -i with RI-MP2
« Last post by brijesh on October 30, 2019, 08:58:19 am »
Hi All,

I have located the transition state for a system using RI-MP2 method. Can I do DRC -i calculation using the RI-MP2 method?

Thanks in advance.
Best Regards,
Brijesh
23
Ridft, Rdgrad, Dscf, Grad / Re: LibXC index numbers
« Last post by uwe on October 25, 2019, 06:18:59 pm »
Hi,

Turbomole 7.4 uses libXC version 4.3.0. To find out which functional has which number, I checked out this version from the gitlab repo: https://gitlab.com/libxc/libxc/tree/4.3.0

and then did a grep on "define XC_" for all routines and sorted that according the numbers. Here is the result:

XC_LDA_X         1   /* Exchange                            */
XC_LDA_C_WIGNER    2   /* Wigner parametrization       */
XC_LDA_C_RPA  3   /* Random Phase Approximation   */
XC_LDA_C_HL   4   /* Hedin & Lundqvist            */
XC_LDA_C_GL   5   /* Gunnarson & Lundqvist        */
XC_LDA_C_XALPHA  6   /* Slater Xalpha                       */
XC_LDA_C_VWN      7   /* Vosko, Wilk, & Nusair (5)   */
XC_LDA_C_VWN_RPA  8   /* Vosko, Wilk, & Nusair (RPA) */
XC_LDA_C_PZ       9   /* Perdew & Zunger              */
XC_LDA_C_PZ_MOD  10   /* Perdew & Zunger (Modified)   */
XC_LDA_C_OB_PZ   11   /* Ortiz & Ballone (PZ)         */
XC_LDA_C_PW     12   /* Perdew & Wang                */
XC_LDA_C_PW_MOD 13   /* Perdew & Wang (Modified)     */
XC_LDA_C_OB_PW  14   /* Ortiz & Ballone (PW)         */
XC_LDA_C_2D_AMGB  15   /* Attaccalite et al             */
XC_LDA_C_2D_PRM  16   /* Pittalis, Rasanen & Marques correlation in 2D */
XC_LDA_C_vBH 17   /* von Barth & Hedin            */
XC_LDA_C_1D_CSC          18 /* Casula, Sorella, and Senatore 1D correlation     */
XC_LDA_X_2D  19 /* Exchange in 2D */
XC_LDA_XC_TETER93     20   /* Teter 93 parametrization                */
XC_LDA_X_1D          21 /* Exchange in 1D     */
XC_LDA_C_ML1    22   /* Modified LSD (version 1) of Proynov and Salahub */
XC_LDA_C_ML2    23   /* Modified LSD (version 2) of Proynov and Salahub */
XC_LDA_C_GOMBAS  24   /* Gombas parametrization       */
XC_LDA_C_PW_RPA 25   /* Perdew & Wang fit of the RPA */
XC_LDA_C_1D_LOOS          26 /* P-F Loos correlation LDA     */
XC_LDA_C_RC04          27 /* Ragot-Cortona */
XC_LDA_C_VWN_1   28   /* Vosko, Wilk, & Nusair (1)   */
XC_LDA_C_VWN_2   29   /* Vosko, Wilk, & Nusair (2)   */
XC_LDA_C_VWN_3   30   /* Vosko, Wilk, & Nusair (3)   */
XC_LDA_C_VWN_4   31   /* Vosko, Wilk, & Nusair (4)   */
XC_GGA_X_GAM          32 /* GAM functional from Minnesota */
XC_GGA_C_GAM           33 /* GAM functional from Minnesota            */
XC_GGA_X_HCTH_A          34 /* HCTH-A */
XC_GGA_X_EV93  35 /* Engel and Vosko */
XC_HYB_MGGA_X_DLDF      36 /* Dispersionless Density Functional */
XC_MGGA_C_DLDF           37 /* Dispersionless Density Functional             */
XC_GGA_X_BCGP          38 /* Burke, Cancio, Gould, and Pittalis             */
XC_GGA_C_BCGP          39 /* Burke, Cancio, Gould, and Pittalis                 */
XC_GGA_X_LAMBDA_OC2_N  40 /* lambda_OC2(N) version of PBE                   */
XC_GGA_X_B86_R         41 /* Revised Becke 86 Xalpha,beta,gamma (with mod. grad. correction) */
XC_MGGA_XC_ZLP          42 /* Zhao, Levy & Parr, Eq. (21) */
XC_LDA_XC_ZLP     43   /* Zhao, Levy & Parr, Eq. (20)  */
XC_GGA_X_LAMBDA_CH_N   44 /* lambda_CH(N) version of PBE                    */
XC_GGA_X_LAMBDA_LO_N   45 /* lambda_LO(N) version of PBE                    */
XC_GGA_X_HJS_B88_V2   46 /* HJS screened exchange corrected B88 version */
XC_GGA_C_Q2D          47 /* Chiodo et al  */
XC_GGA_X_Q2D          48 /* Chiodo et al  */
XC_GGA_X_PBE_MOL       49 /* Del Campo, Gazquez, Trickey and Vela (PBE-like) */
XC_LDA_K_TF      50   /* Thomas-Fermi kinetic energy functional */
XC_LDA_K_LP      51   /* Lee and Parr Gaussian ansatz           */
XC_GGA_K_TFVW          52  /* Thomas-Fermi plus von Weiszaecker correction */
XC_GGA_K_REVAPBEINT    53 /* interpolated version of REVAPBE                */
XC_GGA_K_APBEINT       54 /* interpolated version of APBE                   */
XC_GGA_K_REVAPBE       55 /* revised APBE                                   */
XC_GGA_X_AK13  56 /* Armiento & Kuemmel 2013 */
XC_GGA_K_MEYER        57 /* Meyer,  Wang, and Young */
XC_GGA_X_LV_RPW86 58 /* Berland and Hyldgaard */
XC_GGA_X_PBE_TCA       59 /* PBE revised by Tognetti et al                  */
XC_GGA_X_PBEINT        60 /* PBE for hybrid interfaces                      */
XC_GGA_C_ZPBEINT       61 /* spin-dependent gradient correction to PBEint       */
XC_GGA_C_PBEINT        62 /* PBE for hybrid interfaces                          */
XC_GGA_C_ZPBESOL       63 /* spin-dependent gradient correction to PBEsol       */
XC_MGGA_XC_OTPSS_D      64  /* oTPSS_D functional of Goerigk and Grimme   */
XC_GGA_XC_OPBE_D        65  /* oPBE_D functional of Goerigk and Grimme   */
XC_GGA_XC_OPWLYP_D      66  /* oPWLYP-D functional of Goerigk and Grimme */
XC_GGA_XC_OBLYP_D       67  /* oBLYP-D functional of Goerigk and Grimme  */
XC_GGA_X_VMT84_GE         68 /* VMT{8,4} with constraint satisfaction with mu = mu_GE  */
XC_GGA_X_VMT84_PBE        69 /* VMT{8,4} with constraint satisfaction with mu = mu_PBE  */
XC_GGA_X_VMT_GE           70 /* Vela, Medel, and Trickey with mu = mu_GE  */
XC_GGA_X_VMT_PBE          71 /* Vela, Medel, and Trickey with mu = mu_PBE */
XC_MGGA_C_CS          72 /* Colle and Salvetti */
XC_MGGA_C_MN12_SX      73 /* MN12-SX correlation functional from Minnesota */
XC_MGGA_C_MN12_L       74 /* MN12-L correlation functional from Minnesota  */
XC_MGGA_C_M11_L        75 /* M11-L correlation functional from Minnesota   */
XC_MGGA_C_M11          76 /* M11 correlation functional from Minnesota     */
XC_MGGA_C_M08_SO       77 /* M08-SO correlation functional from Minnesota  */
XC_MGGA_C_M08_HX       78 /* M08-HX correlation functional from Minnesota  */
XC_GGA_C_N12_SX        79 /* N12-SX functional from Minnesota         */
XC_GGA_C_N12           80 /* N12 functional from Minnesota            */
XC_HYB_GGA_X_N12_SX   81 /* N12-SX functional from Minnesota */
XC_GGA_X_N12          82 /* N12 functional from Minnesota    */
XC_GGA_C_REGTPSS       83 /* Regularized TPSS correlation (ex-VPBE)             */
XC_GGA_C_OP_XALPHA   84 /* one-parameter progressive functional (XALPHA version)  */
XC_GGA_C_OP_G96      85 /* one-parameter progressive functional (G96 version)     */
XC_GGA_C_OP_PBE      86 /* one-parameter progressive functional (PBE version)     */
XC_GGA_C_OP_B88      87 /* one-parameter progressive functional (B88 version)     */
XC_GGA_C_FT97          88 /* Filatov & Thiel correlation */
XC_GGA_C_SPBE          89 /* PBE correlation to be used with the SSB exchange   */
XC_GGA_X_SSB_SW       90  /* Swart, Sola and Bickelhaupt correction to PBE  */
XC_GGA_X_SSB          91  /* Swart, Sola and Bickelhaupt  */
XC_GGA_X_SSB_D        92  /* Swart, Sola and Bickelhaupt dispersion  */
XC_GGA_XC_HCTH_407P    93 /* HCTH/407+                                */
XC_GGA_XC_HCTH_P76     94 /* HCTH p=7/6                               */
XC_GGA_XC_HCTH_P14     95 /* HCTH p=1/4                               */
XC_GGA_XC_B97_GGA1     96 /* Becke 97 GGA-1                           */
XC_GGA_C_HCTH_A        97 /* HCTH-A                                   */
XC_GGA_X_BPCCAC  98 /* BPCCAC (GRAC for the energy) */
XC_GGA_C_REVTCA        99 /* Tognetti, Cortona, Adamo (revised) */
XC_GGA_C_TCA          100 /* Tognetti, Cortona, Adamo */
XC_GGA_X_PBE          101 /* Perdew, Burke & Ernzerhof exchange             */
XC_GGA_X_PBE_R        102 /* Perdew, Burke & Ernzerhof exchange (revised)   */
XC_GGA_X_B86          103 /* Becke 86 Xalpha,beta,gamma                      */
XC_GGA_X_HERMAN          104 /* Herman et al original GGA                  */
XC_GGA_X_B86_MGC      105 /* Becke 86 Xalpha,beta,gamma (with mod. grad. correction) */
XC_GGA_X_B88          106 /* Becke 88 */
XC_GGA_X_G96          107 /* Gill 96                                        */
XC_GGA_X_PW86         108 /* Perdew & Wang 86 */
XC_GGA_X_PW91         109 /* Perdew & Wang 91 */
XC_GGA_X_OPTX         110 /* Handy & Cohen OPTX 01                          */
XC_GGA_X_DK87_R1      111 /* dePristo & Kress 87 (version R1)               */
XC_GGA_X_DK87_R2      112 /* dePristo & Kress 87 (version R2)               */
XC_GGA_X_LG93  113 /* Lacks & Gordon 93 */
XC_GGA_X_FT97_A       114 /* Filatov & Thiel 97 (version A) */
XC_GGA_X_FT97_B       115 /* Filatov & Thiel 97 (version B) */
XC_GGA_X_PBE_SOL      116 /* Perdew, Burke & Ernzerhof exchange (solids)    */
XC_GGA_X_RPBE  117 /* Hammer, Hansen & Norskov (PBE-like) */
XC_GGA_X_WC         118 /* Wu & Cohen */
XC_GGA_X_MPW91        119 /* Modified form of PW91 by Adamo & Barone */
XC_GGA_X_AM05         120 /* Armiento & Mattsson 05 exchange                */
XC_GGA_X_PBEA  121 /* Madsen (PBE-like) */
XC_GGA_X_MPBE         122 /* Adamo & Barone modification to PBE             */
XC_GGA_X_XPBE         123 /* xPBE reparametrization by Xu & Goddard         */
XC_GGA_X_2D_B86_MGC      124 /* Becke 86 MGC for 2D systems */
XC_GGA_X_BAYESIAN          125 /* Bayesian best fit for the enhancement factor */
XC_GGA_X_PBE_JSJR     126 /* JSJR reparametrization by Pedroza, Silva & Capelle */
XC_GGA_X_2D_B88        127 /* Becke 88 in 2D */
XC_GGA_X_2D_B86          128 /* Becke 86 Xalpha,beta,gamma                      */
XC_GGA_X_2D_PBE          129 /* Perdew, Burke & Ernzerhof exchange in 2D          */
XC_GGA_C_PBE          130 /* Perdew, Burke & Ernzerhof correlation              */
XC_GGA_C_LYP    131  /* Lee, Yang & Parr */
XC_GGA_C_P86          132 /* Perdew 86 */
XC_GGA_C_PBE_SOL      133 /* Perdew, Burke & Ernzerhof correlation SOL          */
XC_GGA_C_PW91 134 /* Perdew & Wang 91 */
XC_GGA_C_AM05          135 /* Armiento & Mattsson 05 correlation             */
XC_GGA_C_XPBE         136 /* xPBE reparametrization by Xu & Goddard             */
XC_GGA_C_LM          137 /* Langreth and Mehl correlation          */
XC_GGA_C_PBE_JRGX     138 /* JRGX reparametrization by Pedroza, Silva & Capelle */
XC_GGA_X_OPTB88_VDW   139 /* Becke 88 reoptimized to be used with vdW functional of Dion et al */
XC_GGA_X_PBEK1_VDW    140 /* PBE reparametrization for vdW                  */
XC_GGA_X_OPTPBE_VDW   141 /* PBE reparametrization for vdW */
XC_GGA_X_RGE2         142 /* Regularized PBE                                */
XC_GGA_C_RGE2         143 /* Regularized PBE                                    */
XC_GGA_X_RPW86        144 /* refitted Perdew & Wang 86 */
XC_GGA_X_KT1          145 /* Exchange part of Keal and Tozer version 1 */
XC_GGA_XC_KT2         146 /* Keal and Tozer version 2                  */
XC_GGA_C_WL  147 /* Wilson & Levy */
XC_GGA_C_WI  148 /* Wilson & Ivanov */
XC_GGA_X_MB88         149 /* Modified Becke 88 for proton transfer */
XC_GGA_X_SOGGA        150 /* Second-order generalized gradient approximation */
XC_GGA_X_SOGGA11        151 /* Second-order generalized gradient approximation 2011 */
XC_GGA_C_SOGGA11       152 /* Second-order generalized gradient approximation 2011 */
XC_GGA_C_WI0 153 /* Wilson & Ivanov initial version */
XC_GGA_XC_TH1          154 /* Tozer and Handy v. 1 */
XC_GGA_XC_TH2          155 /* Tozer and Handy v. 2 */
XC_GGA_XC_TH3          156 /* Tozer and Handy v. 3 */
XC_GGA_XC_TH4          157 /* Tozer and Handy v. 4 */
XC_GGA_X_C09X         158 /* C09x to be used with the VdW of Rutgers-Chalmers     */
XC_GGA_C_SOGGA11_X     159 /* To be used with HYB_GGA_X_SOGGA11_X  */
XC_GGA_X_LB  160 /* van Leeuwen & Baerends */
XC_GGA_XC_HCTH_93     161 /* HCTH functional fitted to  93 molecules  */
XC_GGA_XC_HCTH_120    162 /* HCTH functional fitted to 120 molecules  */
XC_GGA_XC_HCTH_147    163 /* HCTH functional fitted to 147 molecules  */
XC_GGA_XC_HCTH_407    164 /* HCTH functional fitted to 407 molecules  */
XC_GGA_XC_EDF1        165 /* Empirical functionals from Adamson, Gill, and Pople */
XC_GGA_XC_XLYP       166  /* XLYP functional */
XC_GGA_XC_KT1         167 /* Keal and Tozer version 1                  */
XC_GGA_XC_B97_D       170 /* Grimme functional to be used with C6 vdW term */
XC_GGA_XC_PBE1W      173  /* Functionals fitted for water */
XC_GGA_XC_MPWLYP1W   174  /* Functionals fitted for water */
XC_GGA_XC_PBELYP1W   175  /* Functionals fitted for water */
XC_GGA_X_LBM 182 /* van Leeuwen & Baerends modified*/
XC_GGA_X_OL2          183 /* Exchange form based on Ou-Yang and Levy v.2 */
XC_GGA_X_APBE         184 /* mu fixed from the semiclassical neutral atom   */
XC_GGA_K_APBE         185 /* mu fixed from the semiclassical neutral atom   */
XC_GGA_C_APBE         186 /* mu fixed from the semiclassical neutral atom       */
XC_GGA_K_TW1          187 /* Tran and Wesolowski set 1 (Table II)           */
XC_GGA_K_TW2          188 /* Tran and Wesolowski set 2 (Table II)           */
XC_GGA_K_TW3          189 /* Tran and Wesolowski set 3 (Table II)           */
XC_GGA_K_TW4          190 /* Tran and Wesolowski set 4 (Table II)           */
XC_GGA_X_HTBS         191 /* Haas, Tran, Blaha, and Schwarz  */
XC_GGA_X_AIRY  192 /* Constantin et al based on the Airy gas */
XC_GGA_X_LAG   193 /* Local Airy Gas */
XC_GGA_XC_MOHLYP      194 /* Functional for organometallic chemistry */
XC_GGA_XC_MOHLYP2     195 /* Functional for barrier heights */
XC_GGA_XC_TH_FL        196 /* Tozer and Handy v. FL  */
XC_GGA_XC_TH_FC        197 /* Tozer and Handy v. FC  */
XC_GGA_XC_TH_FCFO      198 /* Tozer and Handy v. FCFO */
XC_GGA_XC_TH_FCO       199 /* Tozer and Handy v. FCO */
XC_GGA_C_OPTC       200 /* Optimized correlation functional of Cohen and Handy */
XC_MGGA_X_LTA          201 /* Local tau approximation of Ernzerhof & Scuseria */
XC_MGGA_X_TPSS          202 /* Tao, Perdew, Staroverov & Scuseria exchange */
XC_MGGA_X_M06_L         203 /* M06-L exchange functional from Minnesota          */
XC_MGGA_X_GVT4          204 /* GVT4 from Van Voorhis and Scuseria */
XC_MGGA_X_TAU_HCTH        205 /* tau-HCTH from Boese and Handy */
XC_MGGA_X_BR89         206 /* Becke-Roussel 89  */
XC_MGGA_X_BJ06         207 /* Becke & Johnson correction to Becke-Roussel 89  */
XC_MGGA_X_TB09         208 /* Tran & Blaha correction to Becke & Johnson  */
XC_MGGA_X_RPP09        209 /* Rasanen, Pittalis, and Proetto correction to Becke & Johnson  */
XC_MGGA_X_2D_PRHG07         210   /* Pittalis, Rasanen, Helbig, Gross Exchange Functional */
XC_MGGA_X_2D_PRHG07_PRP10   211   /* PRGH07 with PRP10 correction */
XC_MGGA_X_REVTPSS       212 /* revised Tao, Perdew, Staroverov & Scuseria exchange */
XC_MGGA_X_PKZB          213 /* Perdew, Kurth, Zupan, and Blaha */
XC_MGGA_X_MS0          221 /* MS exchange of Sun, Xiao, and Ruzsinszky */
XC_MGGA_X_MS1          222 /* MS1 exchange of Sun, et al */
XC_MGGA_X_MS2          223 /* MS2 exchange of Sun, et al */
XC_HYB_MGGA_X_MS2H     224 /* MS2 hybrid exchange of Sun, et al */
XC_MGGA_X_M11_L        226 /* M11-L exchange functional from Minnesota  */
XC_MGGA_X_MN12_L        227 /* MN12-L exchange functional from Minnesota          */
XC_MGGA_XC_CC06          229 /* Cancio and Chou 2006 */
XC_MGGA_X_MK00          230 /* Exchange for accurate virtual orbital energies */
XC_MGGA_C_TPSS          231 /* Tao, Perdew, Staroverov & Scuseria correlation */
XC_MGGA_C_VSXC          232 /* VSxc from Van Voorhis and Scuseria (correlation part) */
XC_MGGA_C_M06_L         233 /* M06-L correlation functional from Minnesota          */
XC_MGGA_C_M06_HF        234 /* M06-HF correlation functional from Minnesota         */
XC_MGGA_C_M06           235 /* M06 correlation functional from Minnesota            */
XC_MGGA_C_M06_2X        236 /* M06-2X correlation functional from Minnesota         */
XC_MGGA_C_M05           237 /* M05 correlation functional from Minnesota     */
XC_MGGA_C_M05_2X        238 /* M05-2X correlation functional from Minnesota  */
XC_MGGA_C_PKZB          239 /* Perdew, Kurth, Zupan, and Blaha */
XC_MGGA_C_BC95          240 /* Becke correlation 95 */
XC_MGGA_C_REVTPSS       241 /* revised TPSS correlation */
XC_MGGA_XC_TPSSLYP1W    242  /* Functionals fitted for water                                 */
XC_MGGA_X_MK00B         243 /* Exchange for accurate virtual orbital energies (v. B) */
XC_MGGA_X_BLOC          244 /* functional with balanced localization */
XC_MGGA_X_MODTPSS       245 /* Modified Tao, Perdew, Staroverov & Scuseria exchange */
XC_GGA_C_PBELOC       246 /* Semilocal dynamical correlation                    */
XC_MGGA_C_TPSSLOC       247 /* Semilocal dynamical correlation */
XC_HYB_MGGA_X_MN12_SX   248 /* MN12-SX hybrid exchange functional from Minnesota  */
XC_MGGA_X_MBEEF          249 /* mBEEF exchange */
XC_MGGA_X_MBEEFVDW       250 /* mBEEF-vdW exchange */
XC_MGGA_XC_B97M_V        254 /* Mardirossian and Head-Gordon */
XC_GGA_XC_VV10         255 /* Vydrov and Van Voorhis */
XC_MGGA_X_MVS          257 /* MVS exchange of Sun, Perdew, and Ruzsinszky */
XC_GGA_C_PBEFE        258 /* PBE for formation energies                         */
XC_LDA_XC_KSDT    259    /* Karasiev et al. parametrization */
XC_MGGA_X_MN15_L        260 /* MN15-L exhange functional from Minnesota           */
XC_MGGA_C_MN15_L      261 /* MN15-L correlation functional from Minnesota  */
XC_GGA_C_OP_PW91    262 /* one-parameter progressive functional (PW91 version)  */
XC_MGGA_X_SCAN          263 /* SCAN exchange of Sun, Ruzsinszky, and Perdew  */
XC_HYB_MGGA_X_SCAN0     264 /* SCAN hybrid exchange */
XC_GGA_X_PBEFE        265 /* PBE for formation energies                     */
XC_HYB_GGA_XC_B97_1p  266 /* version of B97 by Cohen and Handy        */
XC_MGGA_C_SCAN          267 /* SCAN correlation */
XC_HYB_MGGA_X_MN15      268 /* MN15 hybrid exchange functional from Minnesota     */
XC_MGGA_C_MN15        269 /* MN15 correlation functional from Minnesota    */
XC_GGA_X_CAP         270 /* Correct Asymptotic Potential */
XC_GGA_X_EB88         271 /* Non-empirical (excogitated) B88 functional of Becke and Elliott */
XC_GGA_C_PBE_MOL      272 /* Del Campo, Gazquez, Trickey and Vela (PBE-like)    */
XC_HYB_GGA_XC_PBE_MOL0  273 /* PBEmol0             */
XC_HYB_GGA_XC_PBE_SOL0  274 /* PBEsol0             */
XC_HYB_GGA_XC_PBEB0     275 /* PBEbeta0            */
XC_HYB_GGA_XC_PBE_MOLB0 276 /* PBEmolbeta0         */
XC_GGA_K_ABSP3         277 /* gamma-TFvW form by Acharya et al [g = 1 - 1.513/N^0.35] */
XC_GGA_K_ABSP4         278 /* gamma-TFvW form by Acharya et al [g = l = 1/(1 + 1.332/N^(1/3))] */
XC_HYB_MGGA_X_BMK         279 /* Boese-Martin for kinetics     */
XC_GGA_C_BMK          280 /* Boese-Martin for kinetics                */
XC_GGA_C_TAU_HCTH     281 /* correlation part of tau-hcth             */
XC_HYB_MGGA_X_TAU_HCTH    282 /* Hybrid version of tau-HCTH    */
XC_GGA_C_HYB_TAU_HCTH 283 /* correlation part of hyb_tau-hcth         */
XC_MGGA_X_B00          284 /* Becke 2000 */
XC_GGA_X_BEEFVDW          285 /* BEEF-vdW exchange */
XC_GGA_XC_BEEFVDW         286 /* BEEF-vdW exchange-correlation */
XC_LDA_C_CHACHIYO  287   /* Chachiyo simple 2 parameter correlation   */
XC_LDA_C_LP96      289   /* Liu-Parr correlation */
XC_HYB_GGA_XC_PBE50     290 /* PBE0 with 50% exx   */
XC_GGA_X_PBETRANS  291 /* Gradient-based interpolation between PBE and revPBE */
XC_MGGA_C_SCAN_RVV10    292 /* SCAN correlation + rVV10 correlation */
XC_MGGA_X_REVM06_L      293 /* revised M06-L exchange functional from Minnesota  */
XC_MGGA_C_REVM06_L      294 /* Revised M06-L correlation functional from Minnesota  */
XC_HYB_MGGA_X_M08_HX   295 /* M08-HX exchange functional from Minnesota  */
XC_HYB_MGGA_X_M08_SO   296 /* M08-SO exchange functional from Minnesota  */
XC_HYB_MGGA_X_M11          297 /* M11 hybrid exchange functional from Minnesota        */
XC_GGA_X_CHACHIYO     298 /* Chachiyo exchange */
XC_HYB_GGA_XC_B3PW91        401 /* The original (ACM) hybrid of Becke    */
XC_HYB_GGA_XC_B3LYP         402 /* The (in)famous B3LYP                  */
XC_HYB_GGA_XC_B3P86         403 /* Perdew 86 hybrid similar to B3PW91    */
XC_HYB_GGA_XC_O3LYP   404 /* hybrid using the optx functional */
XC_HYB_GGA_XC_MPW1K     405  /* mixture of mPW91 and PW91 optimized for kinetics */
XC_HYB_GGA_XC_PBEH      406 /* aka PBE0 or PBE1PBE */
XC_HYB_GGA_XC_B97     407 /* Becke 97                                 */
XC_HYB_GGA_XC_B97_1   408 /* Becke 97-1                               */
XC_HYB_GGA_XC_B97_2   410 /* Becke 97-2                               */
XC_HYB_GGA_XC_X3LYP   411 /* hybrid by Xu and Goddard */
XC_HYB_GGA_XC_B1WC      412  /* Becke 1-parameter mixture of WC and PBE          */
XC_HYB_GGA_XC_B97_K   413 /* Boese-Martin for Kinetics                */
XC_HYB_GGA_XC_B97_3   414 /* Becke 97-3                               */
XC_HYB_GGA_XC_MPW3PW        415 /* mixture with the mPW functional       */
XC_HYB_GGA_XC_B1LYP     416  /* Becke 1-parameter mixture of B88 and LYP         */
XC_HYB_GGA_XC_B1PW91    417  /* Becke 1-parameter mixture of B88 and PW91        */
XC_HYB_GGA_XC_MPW1PW    418  /* Becke 1-parameter mixture of mPW91 and PW91      */
XC_HYB_GGA_XC_MPW3LYP       419 /* mixture of mPW and LYP                */
XC_HYB_GGA_XC_SB98_1a 420 /* Schmider-Becke 98 parameterization 1a    */
XC_HYB_GGA_XC_SB98_1b 421 /* Schmider-Becke 98 parameterization 1b    */
XC_HYB_GGA_XC_SB98_1c 422 /* Schmider-Becke 98 parameterization 1c    */
XC_HYB_GGA_XC_SB98_2a 423 /* Schmider-Becke 98 parameterization 2a    */
XC_HYB_GGA_XC_SB98_2b 424 /* Schmider-Becke 98 parameterization 2b    */
XC_HYB_GGA_XC_SB98_2c 425 /* Schmider-Becke 98 parameterization 2c    */
XC_HYB_GGA_X_SOGGA11_X  426 /* Hybrid based on SOGGA11 form */
XC_HYB_GGA_XC_CAM_B3LYP        433 /* CAM version of B3LYP */
XC_HYB_GGA_XC_TUNED_CAM_B3LYP  434 /* CAM version of B3LYP tuned for excitations*/
XC_HYB_GGA_XC_BHANDH    435  /* Becke half-and-half                              */
XC_HYB_GGA_XC_BHANDHLYP 436  /* Becke half-and-half with B88 exchange            */
XC_HYB_GGA_XC_MB3LYP_RC04   437 /* B3LYP with RC04 LDA                   */
XC_HYB_MGGA_X_M05      438 /* M05 hybrid exchange functional from Minnesota     */
XC_HYB_MGGA_X_M05_2X   439 /* M05-2X hybrid exchange functional from Minnesota  */
XC_HYB_MGGA_XC_B88B95   440  /* Mixture of B88 with BC95 (B1B95)                             */
XC_HYB_MGGA_XC_B86B95   441  /* Mixture of B86 with BC95                                     */
XC_HYB_MGGA_XC_PW86B95  442  /* Mixture of PW86 with BC95                                    */
XC_HYB_MGGA_XC_BB1K     443  /* Mixture of B88 with BC95 from Zhao and Truhlar               */
XC_HYB_MGGA_X_M06_HF    444 /* M06-HF hybrid exchange functional from Minnesota  */
XC_HYB_MGGA_XC_MPW1B95  445  /* Mixture of mPW91 with BC95 from Zhao and Truhlar             */
XC_HYB_MGGA_XC_MPWB1K   446  /* Mixture of mPW91 with BC95 for kinetics                      */
XC_HYB_MGGA_XC_X1B95    447  /* Mixture of X with BC95                                       */
XC_HYB_MGGA_XC_XB1K     448  /* Mixture of X with BC95 for kinetics                          */
XC_HYB_MGGA_X_M06       449 /* M06 hybrid exchange functional from Minnesota     */
XC_HYB_MGGA_X_M06_2X   450 /* M06-2X hybrid exchange functional from Minnesota  */
XC_HYB_MGGA_XC_PW6B95   451  /* Mixture of PW91 with BC95 from Zhao and Truhlar              */
XC_HYB_MGGA_XC_PWB6K    452  /* Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics */
XC_HYB_GGA_XC_MPWLYP1M  453  /* MPW with 1 par. for metals/LYP                   */
XC_HYB_GGA_XC_REVB3LYP      454 /* Revised B3LYP                         */
XC_HYB_GGA_XC_PBE0_13   456 /* PBE0-1/3            */
XC_HYB_MGGA_XC_TPSSH       457 /*    TPSS hybrid */
XC_HYB_MGGA_XC_REVTPSSH    458 /* revTPSS hybrid */
XC_HYB_GGA_XC_B3LYPs        459 /* B3LYP* functional                     */
XC_HYB_GGA_XC_WB97    463 /* Chai and Head-Gordon                     */
XC_HYB_GGA_XC_WB97X   464 /* Chai and Head-Gordon                     */
XC_HYB_GGA_XC_WB97X_V 466 /* Mardirossian and Head-Gordon             */
XC_HYB_GGA_XC_LC_VV10  469 /* Vydrov and Van Voorhis */
XC_HYB_GGA_XC_CAMY_B3LYP        470 /* B3LYP with Yukawa screening */
XC_HYB_GGA_XC_WB97X_D 471 /* Chai and Head-Gordon                     */
XC_HYB_GGA_XC_HPBEINT   472 /* hPBEint             */
XC_HYB_MGGA_X_MVSH     474 /* MVSh hybrid */
XC_HYB_GGA_XC_B3LYP5        475 /* B3LYP with VWN functional 5 instead of RPA */
XC_HYB_GGA_XC_EDF2        476 /* Empirical functional from Lin, George and Gill */
XC_HYB_GGA_XC_CAP0   477 /* Correct Asymptotic Potential hybrid */
XC_HYB_GGA_XC_CAM_QTP_01       482 /* CAM-QTP(01)
XC_HYB_GGA_XC_MPW1LYP   483  /* Becke 1-parameter mixture of mPW91 and LYP       */
XC_HYB_GGA_XC_MPW1PBE   484  /* Becke 1-parameter mixture of mPW91 and PBE       */
XC_HYB_GGA_XC_KMLYP         485 /* Kang-Musgrave hybrid                  */
XC_GGA_K_VW            500 /* von Weiszaecker functional */
XC_GGA_K_GE2           501 /* Second-order gradient expansion (l = 1/9) */
XC_GGA_K_GOLDEN        502 /* TF-lambda-vW form by Golden (l = 13/45) */
XC_GGA_K_YT65          503 /* TF-lambda-vW form by Yonei and Tomishima (l = 1/5) */
XC_GGA_K_BALTIN        504 /* TF-lambda-vW form by Baltin (l = 5/9) */
XC_GGA_K_LIEB          505 /* TF-lambda-vW form by Lieb (l = 0.185909191) */
XC_GGA_K_ABSP1         506 /* gamma-TFvW form by Acharya et al [g = 1 - 1.412/N^(1/3)] */
XC_GGA_K_ABSP2         507 /* gamma-TFvW form by Acharya et al [g = 1 - 1.332/N^(1/3)] */
XC_GGA_K_GR            508 /* gamma-TFvW form by Gazquez and Robles */
XC_GGA_K_LUDENA        509 /* gamma-TFvW form by Ludena */
XC_GGA_K_GP85          510 /* gamma-TFvW form by Ghosh and Parr */
XC_GGA_K_PEARSON          511 /* Pearson */
XC_GGA_K_OL1          512 /* Ou-Yang and Levy v.1 */
XC_GGA_K_OL2          513 /* Ou-Yang and Levy v.2 */
XC_GGA_K_FR_B88       514 /* Fuentealba & Reyes (B88 version) */
XC_GGA_K_FR_PW86      515 /* Fuentealba & Reyes (PW86 version) */
XC_GGA_K_DK          516 /* DePristo and Kress                    */
XC_GGA_K_PERDEW      517 /* Perdew                                */
XC_GGA_K_VSK         518 /* Vitos, Skriver, and Kollar            */
XC_GGA_K_VJKS        519 /* Vitos, Johansson, Kollar, and Skriver */
XC_GGA_K_ERNZERHOF   520 /* Ernzerhof */
XC_GGA_K_LC94         521 /* Lembarki & Chermette */
XC_GGA_K_LLP          522 /* Lee, Lee & Parr */
XC_GGA_K_THAKKAR      523 /* Thakkar 1992 */
XC_GGA_X_WPBEH 524 /* short-range version of the PBE */
XC_GGA_X_HJS_PBE     525 /* HJS screened exchange PBE version */
XC_GGA_X_HJS_PBE_SOL 526 /* HJS screened exchange PBE_SOL version */
XC_GGA_X_HJS_B88     527 /* HJS screened exchange B88 version */
XC_GGA_X_HJS_B97X    528 /* HJS screened exchange B97x version */
XC_GGA_X_ITYH 529 /* short-range recipe for exchange GGA functionals */
XC_GGA_X_SFAT 530 /* short-range recipe for exchange GGA functionals */
XC_HYB_MGGA_XC_WB97M_V   531 /* Mardirossian and Head-Gordon */
XC_LDA_X_REL   532   /* Relativistic exchange        */
XC_GGA_X_SG4         533 /* Semiclassical GGA at fourth order */
XC_GGA_C_SG4          534 /* Semiclassical GGA at fourth order                  */
XC_GGA_X_GG99   535 /* Gilbert and Gill 1999 */
XC_LDA_XC_1D_EHWLRG_1     536 /* LDA constructed from slab-like systems of 1 electron  */
XC_LDA_XC_1D_EHWLRG_2     537 /* LDA constructed from slab-like systems of 2 electrons */
XC_LDA_XC_1D_EHWLRG_3     538 /* LDA constructed from slab-like systems of 3 electrons */
XC_GGA_X_PBEpow         539 /* PBE power */
XC_MGGA_X_TM          540 /* Tao and Mo 2016 */
XC_MGGA_X_VT84          541 /* meta-GGA version of VT{8,4} GGA */
XC_MGGA_X_SA_TPSS          542 /* TPSS with correct surface asymptotics */
XC_MGGA_K_PC07          543 /* Perdew and Constantin 2007 */
XC_GGA_X_KGG99  544 /* Gilbert and Gill 1999 (mixed) */
XC_GGA_XC_HLE16       545 /* high local exchange 2016                 */
XC_LDA_X_ERF   546   /* Attenuated exchange LDA (erf) */
XC_LDA_XC_LP_A   547   /* Lee-Parr reparametrization B */
XC_LDA_XC_LP_B   548   /* Lee-Parr reparametrization B */
XC_LDA_X_RAE   549   /* Rae self-energy corrected exchange  */
XC_LDA_K_ZLP     550   /* kinetic energy version of ZLP */
XC_LDA_C_MCWEENY 551   /* McWeeny 76 */
XC_LDA_C_BR78    552   /* Brual & Rothstein 78 */
XC_GGA_C_SCAN_E0        553 /* GGA component of SCAN */
XC_LDA_C_PK09   554   /* Proynov and Kong 2009 */
XC_GGA_C_GAPC  555 /* GapC */
XC_GGA_C_GAPLOC  556 /* Gaploc */
XC_GGA_C_ZVPBEINT       557 /* another spin-dependent correction to PBEint       */
XC_GGA_C_ZVPBESOL       558 /* another spin-dependent correction to PBEsol       */
XC_GGA_C_TM_LYP 559  /* Takkar and McCarthy reparametrization */
XC_GGA_C_TM_PBE       560  /* Thakkar and McCarthy reparametrization */
XC_GGA_C_W94 561 /* Wilson 94 (Eq. 25) */
XC_MGGA_C_KCIS         562 /* Krieger, Chen, Iafrate, and Savin */
XC_HYB_MGGA_XC_B0KCIS  563 /* Hybrid based on KCIS */
XC_MGGA_XC_LP90          564 /* Lee & Parr, Eq. (56) */
XC_GGA_C_CS1          565 /* A dynamical correlation functional */
XC_HYB_MGGA_XC_MPW1KCIS    566 /* Modified Perdew-Wang + KCIS hybrid */
XC_HYB_MGGA_XC_MPWKCIS1K   567 /* Modified Perdew-Wang + KCIS hybrid with more exact exchange */
XC_HYB_MGGA_XC_PBE1KCIS    568 /* Perdew-Burke-Ernzerhof + KCIS hybrid */
XC_HYB_MGGA_XC_TPSS1KCIS   569 /* TPSS hybrid with KCIS correlation */
XC_GGA_X_B88M         570 /* Becke 88 reoptimized to be used with mgga_c_tau1 */
XC_MGGA_C_B88          571 /* Meta-GGA correlation by Becke */
XC_HYB_GGA_XC_B5050LYP      572 /* Like B3LYP but more exact exchange    */
XC_LDA_C_OW_LYP  573   /* Wigner with corresponding LYP parameters */
XC_LDA_C_OW      574   /* Optimized Wigner */
XC_MGGA_X_GX          575 /* GX functional of Loos */
XC_MGGA_X_PBE_GX          576 /* PBE-GX functional of Loos */
XC_LDA_XC_GDSMFB  577    /* Groth et al. parametrization */
XC_LDA_C_GK72  578   /* Gordon and Kim 1972 */
XC_LDA_C_KARASIEV  579   /* Karasiev reparameterization of Chachiyo   */
XC_LDA_K_LP96      580   /* Liu-Parr kinetic */
XC_MGGA_X_REVSCAN       581 /* revised SCAN */
XC_MGGA_C_REVSCAN       582 /* revised SCAN correlation */
XC_HYB_MGGA_X_REVSCAN0  583 /* revised SCAN hybrid exchange */
XC_MGGA_C_SCAN_VV10     584 /* SCAN correlation +  VV10 correlation */
XC_MGGA_C_REVSCAN_VV10  585 /* revised SCAN correlation */
XC_MGGA_X_BR89_EXPLICIT  586 /* Becke-Roussel 89 with an explicit inversion of x(y) */
XC_GGA_K_PBE3         595 /* Three parameter PBE-like expansion             */
XC_GGA_K_PBE4         596 /* Four  parameter PBE-like expansion             */
XC_GGA_K_EXP4          597 /* Intermediate form between PBE3 and PBE4 */
XC_HYB_MGGA_XC_B98         598 /* Becke 98 */

As this is a part of the libXC source code, please note that this library is release under MPL 2.0: https://www.mozilla.org/en-US/MPL/2.0/

Uwe
24
Ridft, Rdgrad, Dscf, Grad / LibXC index numbers
« Last post by martijn on October 25, 2019, 03:44:39 pm »
Where can I find a list of functional in LibXC with the index numbers that are required in Turbomole to define a functional using LibXC for which no shortcut is available? I had a look at the list of functionals in the LibXC documentation (https://www.tddft.org/programs/libxc/functionals/previous/libxc-4.0.0/) but that doesn't seem to include these numbers.

Thanks,

Martijn
25
Aoforce and Numforce / Re: raman script
« Last post by martijn on October 25, 2019, 03:39:32 pm »
Thanks Uwe! Adding "export MKL_ENABLE_INSTRUCTIONS=SSE4.2", at least for version 7.3 on my computer, didn't change anything the egrad calculation ended up hanging inexactly the same place in the calculation. Going back to 7.01, however, allowed me to successfully complete the calculation. Next I'll try the latest 7.4 version.
26
Riper / Re: Excited states for periodic boundary conditions?
« Last post by Marek Sierka on October 22, 2019, 07:55:33 pm »
Unfortunately, excited states are not yet implemented for periodic boundary conditions.
27
Riper / Excited states for periodic boundary conditions?
« Last post by ander210 on October 21, 2019, 07:15:32 pm »
I have a crystal structure for which I need to calculate the excitation energies at various crystallographic sites. Is there any way to combine periodic boundary conditions with a method that yields excited states? Or am I better off using a large supercell with non-periodic boundaries?

Thanks
28
Aoforce and Numforce / Re: raman script
« Last post by uwe on October 17, 2019, 12:04:42 pm »
Hi,

sounds like a technical problem. I have seen similar issues with other tools on newer Intel CPUs - the math library (Intel's MKL) runs into an infinitive loop when trying to start threads. But interestingly only on CPUs with AVX2 or AVX512 support.

You could try to set:

export MKL_ENABLE_INSTRUCTIONS=SSE4.2

and rerun the same job. In case it runs without problems, please contact the Turbomole Support team - the latest Turbomole version should not have this problem any more.

Regards,

Uwe
29
Aoforce and Numforce / Re: raman script
« Last post by martijn on October 16, 2019, 03:57:29 pm »
Spoke to soon. While a separate escf calculation runs fine an egrad calculation, that which the raman script calls, seem to suffer from the same problem. So either calculating the derivative of the dynamic polarisability is a couple of orders of magnitude more expensive than calculating the straight dynamic polarisability or there is some problem with this calculation.
30
Aoforce and Numforce / raman script
« Last post by martijn on October 16, 2019, 01:06:42 pm »
Hi,

I am trying to use the raman script in Turbomole 7.3 to calculate the Raman intensities for an open-shell molecule. The vibrational part of the calculation works fine but during the escf part of the calculation to calculate the dynamic polarisability the calculations hangs at:

                      Nonorthonormal Krylov Space Iteration


 total number of roots to be determined: 3


 maximum core memory set to  3000 MB,
 corresponding to       84 vectors in CAO basis


 maximum number of simultaneously treated vectors (including degeneracy):        3


 Iteration IRREP Converged      Max. Euclidean
                 roots          residual norm


for days. The top command suggests that escf_smp is running full steam but no output beyond this point is produced.

In contrast a stand alone dynamic polarisability  escf calculation runs just fine and converges in less than half an hour. What could be the problem?
Pages: 1 2 [3] 4 5 ... 10