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91
Define / How to define functionals with XCFun?
« Last post by footballplayer on March 10, 2017, 05:09:40 pm »
Dear all,

I am using Turbomole 7.1. Out of the pre-defined functionals, can I use other functionals such as B3P86, B3PW91 or an arbitrary functional from XCFun?

I found something from here http://www.cosmologic.de/files/downloads/manuals/TURBOMOLE-html-manual/DOK.html.
Quote
To trigger the usage of XCFun functionals, use the keyword xcfun in the $dft section:
$dft 
  functional xcfun set-gga 
  functional xcfun <name1> <factor1> 
  functional xcfun <name2> <factor2>

But is still unclear to me. Could anyone give me examples to use XCFun to define these above functionals?

Thank you.

Regards,

Nahn
92
Ridft, Rdgrad, Dscf, Grad / Unrestricted DFT in H2 Dissociation
« Last post by Wook on March 09, 2017, 09:51:06 am »
Hi all,

I am trying to compute a H2 dissociation curve using UBLYP/SVP level of theory.
When the distance is far enough (~ 10 angstrom), closed shell with restricted BLYP and triplet with unrestricted BLYP give reasonable energies.
However, open shell singlet gives the same energy as the restricted one or never converge if electrons are assigned manually into two different orbitals ( ex, a 1, b 2 in define).
I expect that open shell singlet should give the same energy as triplet, and I am wondering whether I made something wrong in setting up the open shell singlet calculation.

I would appreciate any comments.

Thanks,
Wook

93
Aoforce and Numforce / Re: Terahertz spectroscopy
« Last post by Arnim on March 07, 2017, 02:09:00 pm »
Yes, first you have to optimise the structure and then run the vibrational analysis with aoforce or NumForce (depending
 on the method you are using).

Cheers,
Arnim
94
Aoforce and Numforce / Re: Terahertz spectroscopy
« Last post by yeilkim23 on March 07, 2017, 06:48:23 am »
#Arnim ! Thanks :) Just want to calculate vibrational modes! Is aoforce enough?
95
Aoforce and Numforce / Re: Terahertz spectroscopy
« Last post by Arnim on March 06, 2017, 12:21:47 pm »
What exactly do you want to analyse? Rotational transitions or something else?
96
Aoforce and Numforce / Terahertz spectroscopy
« Last post by yeilkim23 on March 06, 2017, 06:39:10 am »
Hey TM users!
Can anybody do analyze terahertz spectroscopy with TM? :-X
I'm trying to, but I can't fine how to.
If anybody know the method page, answer me please!
97
TmoleX - general topics / Re: MO Visualisation Cut off
« Last post by uwe on March 02, 2017, 11:50:04 am »
Hello,

there is a default value which determines how far from the atoms the data for the orbital shall be calculated. If your value for the iso-surface is too small, you will sooner or later hit the limit.

Try to increase the value at which the orbital is being plotted until it fits in the box.

Or increase the 3D grid size - but for that you have to switch to the command line. Add

$pointval mo <mo-number>
grid1 vector 1 0 0 range -4,4 points 300
grid2 vector 0 1 0 range -7,5 points 300
grid3 vector 0 0 1 range -5,5 points 300

to the control file. Change the range and the number of points according to your needs.

Then run write_plv or either dscf -proper or ridft -proper to get the .plt file which TmoleX can visualize.

Regards,

Uwe
98
TmoleX - general topics / MO Visualisation Cut off
« Last post by drTCPC on February 28, 2017, 11:24:35 am »
While visualising MOs in TmoleX I have found that the rectangular boarder frame cuts off complete visualisation of the MOs, leaving ripped surfaces instead of a nice MO cloud.
This is still prevailant when I choose "nothing selected" to get rid of the frame. Where/How can I edit the settings to the MOs are fully displayed?

Example:
99
Define / Re: RI-approximation in Turbomole
« Last post by gunnar.schmitz on February 19, 2017, 11:34:34 pm »
Dear Zahra,

okay, by the differences you now ensured that both programs use the same functional?

Anyway 2 Hartree are a large difference. Do you have some heavy elements in your system? I can imagine that one program uses ecps and the other one an all electron calculation.

Best wishes,
Gunnar
100
Define / Re: RI-approximation in Turbomole
« Last post by zahra on February 19, 2017, 08:56:11 pm »
Dear gunnar.schmitz;

Thanks a lot for your response. i am calculating the total energy at B-P86/def2-tzvpp with RI-j approximation. i want to replicate the results of Turbomole program by Gaussian09. the Bp86 functional is different in two software(Turbomole and Gaussian 09). Perdew 81 correlation function in default of Gaussian 09 for BP86functional is replaced with VWN(V) correlation function in Turbomole for this exchange correlation functional. i exerted this difference in gaussian09 and used the same basis set and the same auxiliary basis set. also, according to grid size m3 in Turbomole, i used int=(fine ) in Gaussian09 with the same 302 grid points , but results are different by about 2 hartree!!!

Best
Zahra
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