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91
Aoforce and Numforce / Re: Totally symmetric vibrations in NumForce
« Last post by Arnim on February 09, 2017, 11:59:34 am »
Dear Marcin,

it is indeed possible to let NumForce produce displacements in symmetry for excited state vibrational modes.
E.g.
If your lowest excited state is 1b1, you would optimize it with such settings:
$ricc2
  adc(2)
  geoopt model=adc(2) state=(b1 1)
$excitations
  irrep=b1  multiplicity=  1  nexc=  1
After jobex is done, change it to:
$ricc2
  adc(2)
  geoopt model=adc(2) state=(a 1)
$excitations
  irrep=a  multiplicity=  1  nexc=  1
And then run "Numforce -level cc2 -c". That  should do the trick.
The exited state energies and gradients will then be calculated in C1, but the displacements are done in symmetry.

Cheers,
Arnim

92
Riper / density of states with RIPER
« Last post by crissetubal on February 09, 2017, 11:31:28 am »
Dear Sir/Madam,
I'd like to know how to obtain the density of states for a periodic system using the riper module.
Best regards
93
Aoforce and Numforce / aoforce with D3 gives non-sensical IR intensities
« Last post by resofidentity on February 09, 2017, 10:29:29 am »
Hello TM users,

I have calculated frequencies at RI-PBE0/def2-TZVPP and RI-PBE0-D3/def2-TZVPP lot for a 32 atoms molecule, while energies and geometries and frequencies seem to change reasonable upon usage of D3 I get huge/non-sensical changes in the IR-intensities most significant for C-H modes, for example:

left half without D3, right half including D3:
Code: [Select]
   
    78        a            3041.56         7.98263       YES     YES     78        a            3040.56      6960.93826       YES     YES
    79        a            3043.04        41.39996       YES     YES     79        a            3041.94      6448.59775       YES     YES
    80        a            3043.67         0.00138       YES     YES     80        a            3042.56         0.00525       YES     YES
    81        a            3049.32        23.88005       YES     YES     81        a            3048.54     32137.07152       YES     YES
    82        a            3049.43         0.00006       YES     YES     82        a            3048.64         0.48042       YES     YES
    83        a            3058.20         9.09133       YES     YES     83        a            3054.68     25764.48310       YES     YES
    84        a            3058.25         0.00376       YES     YES     84        a            3054.74         8.06161       YES     YES
    85        a            3101.47         0.00048       YES     YES     85        a            3100.32         0.03744       YES     YES
    86        a            3101.68         6.77616       YES     YES     86        a            3100.52       514.98364       YES     YES
    87        a            3101.95        15.37643       YES     YES     87        a            3100.98       906.86783       YES     YES
    88        a            3102.28         0.00068       YES     YES     88        a            3101.29         0.02734       YES     YES
    89        a            3139.02         0.00111       YES     YES     89        a            3139.50         0.18533       YES     YES
    90        a            3139.05         9.94201       YES     YES     90        a            3139.54       445.87550       YES     YES
    91        a            3146.14        11.68804       YES     YES     91        a            3146.80       723.37056       YES     YES
    92        a            3146.15         0.00783       YES     YES     92        a            3146.82         0.87743       YES     YES
    93        a            3149.96         0.00051       YES     YES     93        a            3151.92         1.48549       YES     YES
    94        a            3150.05         9.53521       YES     YES     94        a            3152.03       760.73230       YES     YES
    95        a            3158.68         8.78574       YES     YES     95        a            3153.04       565.26792       YES     YES
    96        a            3158.84         0.00182       YES     YES     96        a            3153.25         0.04004       YES     YES

Any idea what might be the problem?
Cheers
 R
94
Aoforce and Numforce / Totally symmetric vibrations in NumForce
« Last post by marand on February 06, 2017, 10:43:40 am »
Dear Users and Developers!

I wander if it is possible to make NumForce calculate only the totally symmetric vibrations. I am aware that for excited states NumForce works properly only in C1, but the symmetry information would be used only in producing only such displacements, for which the molecular symmetry is preserved.

Why would it be useful? In cases of closely lying excited states of different symmetries, keeping of the molecular symmetry would preven the states from interacting with one another, even though formally the electronic calculations are done without symmetry. So at least the totally symmetric vibrations could be obtained with reasonable accuracy, and these are often the most important for vibrational activity that determines bandwidths and bandshapes.

If such a possibility is not available in Turbomole, perhaps you could tip me off, whether a code exists that includes this functionality and can do CC2 at the same time. However, for the latter Turbomole seems to be the best choice by far.

Yours sincerely
Marcin Andrzejak
95
Dear Wasif,

can you also post your input files: control, basis, coord etc. (best to a cpc to a new folder and tar it)? Then it might be a bit easier to help you. If you are not allow to post your coordinate file due to some non-disclosure agreement maybe something different which reproduces the error.

Best wishes,
Gunnar
96
Hi,

I want to optimize molecule containing iodine atoms with out ecp (without considering scalar relativistic effects). I want to use full basis set TZP-DKH for iodine atoms. From previous posts I found this information:

Hi,

you can try to find an all electron basis set here:
https://bse.pnl.gov/bse/portal
Download it in Turbomole format and copy it in basis.
Remove the $ecp from control and ecp in $atoms. (In older version remove also $rundimensions)
Then run hcore and start dscf. (For ridft you would have to create an appropriate auxbasis first)

That should do the trick,

Arnim

I tried this trick but it didn't work for me. And my job was crashed with following error in job.last

ERROR IN JOB.LAST

W A R N I N G : MISSING BASIS SET SPECIFICATIONS
  FOR            1  ATOMS IN $atoms !
  BE SURE TO ADD THE MISSING SPECIFICATIONS !

 ========================
  internal module stack:
 ------------------------
    molinp
 ========================

 fatal error in molinp.
 dscf ended abnormally
dscf step ended abnormally
next step = dscf


Can any one here help me. I am new at this forum.

Best Regards,

Wasif
97
Ridft, Rdgrad, Dscf, Grad / Re: Executing Turbomole from chemshell
« Last post by yasser-qm on December 22, 2016, 09:32:47 am »
Hi, yes in deed I'm working with Turbomole6.4, thanks for the replay... I will try with a newer version!

Best!
Y.
98
Ridft, Rdgrad, Dscf, Grad / Re: Executing Turbomole from chemshell
« Last post by uwe on December 21, 2016, 10:23:58 pm »
Hi,

this looks like an old version of Turbomole (6.4 or older I guess). The task distribution is done by dscf automatically during runtime meanwhile, there is no need to set the $parallel_parameters keyword any more.

Regards,

Uwe
99
Ridft, Rdgrad, Dscf, Grad / Executing Turbomole from chemshell
« Last post by yasser-qm on December 21, 2016, 03:35:20 pm »
Hi

I'm trying to run a QMMM optimization using chemshell with TURBOMOLE for qm region.

My qm region has 169 atoms

My jobs are crashing during the dscf step because of insufficient maximum number of 2e integrals and suggest to increase the maxtask in control.

Questions:

Does any one know how to fix the maxtask from the chemshell script, without re-using the control file?

Thanks!
100
Aoforce and Numforce / aoforce/numforce output
« Last post by VS on December 12, 2016, 12:29:27 pm »
Hello,

I have probably stupid questions concerning the output of aoforce and numforce:

1.)  Both programs write the Cartesian force constant matrix, which is the Hessian matrix. I have calculated the eigenvectors of this matrix which should be the normal mode vectors. However, these eigenvectors are NOT identical to the normal modes written in the output of aoforce/numforce. Why? What do I have to calculate to get from the force constant matrix given in the output to the normal modes given in the output?

2.) Is the Hessian matrix mass-weighted? (As far as I understand it is not.)

3.) It is written in the output that one has to divide the given normal modes by sqrt(reduced mass * 1822.88853) to get mass-weighted normal coordinates. However an eigenvector is never unique and if one multiplies the whole vector with a certain number it is still an eigenvector of the same matrix. (The factor is lost when normalizing to unity again.) I do not understand this point as well.

VS
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