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Escf and Egrad / Re: Analysis of BSE excitations
« Last post by uwe on November 03, 2020, 11:11:47 AM »

NTOs can be visualized using TmoleX. If you import a job into the graphical user interface (File menu -> "Open Job/Control File"), and if the plt files are all in the directory, TmoleX will list them in the Results -> "Orbital/Density Plot" window.


Ricc2 / Re: Two-photon absorption using RI-CC2
« Last post by Arnim on November 03, 2020, 11:03:22 AM »
Hello Mehboob,

the 'ex' menu sets the keywords for TDDFT.

The settings for twophoton computation with ricc2 are not yet (status version 7.5) available in define.
You have to put the keywords manually in the control file.
  irrep=a nexc=1
  twophoton states=all operators=(diplen,diplen) freq=0.1d0

Escf and Egrad / Analysis of BSE excitations
« Last post by martijn on October 31, 2020, 12:30:55 AM »

I have some questions regarding analysis of the excitations obtained using GW/BSE:

1) Are the oscillator strengths, transition dipole moments and orbital contributions calculated using GW/BSE meaningful? The manual I think only mentions excitation energies but the code also calculates this other properties.

2) What is possible in terms of density analysis? In JCC 2017, 38, 383 transition densities and natural transition orbitals are mentioned. I have managed to calculate the former, though I only seem to be able to plot one component using Jmol or VMD, and I think I have extracted the GW/BSE NTOs (thanks to @finrod's post in on the visualization page).


Ricc2 / Re: CCSD on triplet excited state
« Last post by garix on October 30, 2020, 11:57:40 AM »
Thank you very much for your help guys.


Statpt / Re: geometry optimization with 2 dihedrals constrain
« Last post by ztehrani on October 29, 2020, 06:48:38 AM »
Dear Arnim,
Hi and thanks for suggestion. I will test fixing corresponding atoms in coord file.
Statpt / Re: geometry optimization with 2 dihedrals constrain
« Last post by Arnim on October 28, 2020, 07:03:50 PM »

I don't really understand the $constraint keyword. That is used by TmoleX or the tool scanprep for PES scans and is not needed for fixed internal coordinates.

However, in such a case I would suggest to fix the atoms at their cartesian position by adding an f behind the element in the coord file and optimize in cartesian coordinates.


TMOLE Script / Re: Set charge of molecule in calculate script
« Last post by uwe on October 27, 2020, 05:09:15 PM »

there is a manual for calculate in the calculate directory (calculate_manual.pdf) which also describes how to add charges. Or check the list.example file which is an example input for calculate:

# same definition of water. The charge 0 is default.
#   +1
# defines the h3o molecules with molecular charge +1
#  -1
# defines the oh- anion with molecular charge -1

Statpt / geometry optimization with 2 dihedrals constrain
« Last post by ztehrani on October 27, 2020, 04:53:13 PM »
Hi all,
I would like to optimize structure in which 2 dihedrals fixed in their initial values. I have modified coord as follow:
# definitions of internal coordinates
   769 f  1.0000000000000 tors  162  165  167  188 val= 166.85063
   770 f  1.0000000000000 tors  165  167  188  191 val= 246.53136
Also these lines are added into control file:

tors C162  C165  O167  P188 start=166.85063 end=166.85063 stepsize=0.0
tors C165  O167  P188  O191 start=246.53136 end=246.53136 stepsize=0.0

I am using TURBOMOLE V6.4 and got this error after first cycle of optimization. The output in GEO_OPT_FAILED file says:
ERROR in statpt step
  Please look at the output file statpt.tmpout
statpt (blackbox) : TURBOMOLE V6.4 21
 Copyright (C) 2012 TURBOMOLE GmbH, Karlsruhe
    2020-10-23 15:30:43.155
                           this is S T A T P T   
                     hessian and coordinate update for
                          stationary point search
                     by barbara unterreiner, marek sierka,
                           and reinhart ahlrichs
                          quantum chemistry group
                          universitaet  karlsruhe
  Keyword $statpt not found - using default options
        ***************  Stationary point options ******************
           Maximum allowed trust radius:           3.000000E-01
           Minimum allowed trust radius:           1.000000E-03
           Initial trust radius:                   1.500000E-01
           GDIIS used if gradient norm <           1.000000E-02
           Number of previous steps for GDIIS:       5
           Hessian update method:                  BFGS
                        *** Convergence criteria ***               
           Threshold for energy change:            1.000000E-06
           Threshold for max displacement element: 1.000000E-03
           Threshold for max gradient element :    1.000000E-03
           Threshold for RMS of displacement:      5.000000E-04
           Threshold for RMS of gradient:          5.000000E-04
     Number of symmetry restricted degrees of freedom:   774
     Constituted by:     3 translational degrees of freedom
                         3 rotational degrees of freedom
                     768 internal degrees of freedom

Any help/comment will be appreciated.
TMOLE Script / Set charge of molecule in calculate script
« Last post by koenigmattern on October 26, 2020, 03:44:38 PM »
Hey everyone,

Does anyone have experience with the calculate script for the generation of cosmo-files? Is it possible to set the net charge of a molecule there?

Best regards!
Ok, thanks Antti!

 It's great to get a firm answer to this. I was unaware that the gradients were a necessary step for calculating the relaxed density.

I will focus some time on studying CC2 to see if it can fit my needs. My suspicion is that it will be sufficient for qualitatively comparing electron densities.

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