Recent Posts

Pages: 1 ... 8 9 [10]
91
Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools / Re: How to generat file47 for gennbo (NBO7)
« Last post by christof.haettig on March 24, 2024, 06:00:38 PM »
I'm afraid that none of the developers uses gennbo or has it available.
But you could apply for a source code license and implement this feature (see TURBOMOLE web page). We are happy for any help.
92
Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools / Re: Population analysis new vs old (moloch)
« Last post by christof.haettig on March 24, 2024, 05:57:16 PM »
Alternatively, you can use the proper program for post-processing.
93
Treatment of Solvation Effects with COSMO / Re: Dummy atoms and COSMO
« Last post by christof.haettig on March 24, 2024, 05:53:48 PM »
You are welcome to implement it.
94
Treatment of Solvation Effects with COSMO / Re: Implicit solvation in periodic systems?
« Last post by christof.haettig on March 24, 2024, 05:53:01 PM »
Dear Stefan,

- COSMO is not yet implemented for periodic system in TURBOMOLE
- COSMO is the only continuum solvation model implemented in TURBOMOLE. In addition you can use for some functionalities the atomistic polarizable embedding
- for  the anisotropic tensor please ask in the riper section
- what do you mean with "simulation of electrolytes"?

Best,
Christof
95
Ricc2 / Re: spin orbit coupling between excited singlet and triplet states
« Last post by christof.haettig on March 24, 2024, 05:42:42 PM »
Yes. This has been implemented since some years.
96
Ricc2 / Re: frequency mismatch in cc density module
« Last post by christof.haettig on March 24, 2024, 05:41:41 PM »
It should not happen with newer versions.

If it happens (with older versions) you can fix it by
  - run an initial calculation with higher convergence threshold in $excitations
  - if it stops with this error, restart with a reduced convergence threshold.
It typically happens if you have (near) degeneracies between states within the same computational irrep. Thus, if your structure has any point group symmetry, use it in the calculation.
97
Ricc2 / Re: Queerness/Issue observed with RI-basis set
« Last post by christof.haettig on March 24, 2024, 05:37:46 PM »
Just two remarks:
   - once the (main) basis set describes the HF wavefunction good enough the MP2 energy does converge monotonically the from above to the
      MP2 basis set limit
   - the difference between the RI-MP2 and the MP2 energy as coulomb and exchange correlation contributions and is not a positive definite quantity.
     Thus it can fluctuate around 0 and accidentially be for a given compound and structure close to 0 for a small auxiliary basis. There is nothing like
     a Ritz variational theorem for it. But for systematically optimized basis sets the errors go on average systematically down.
     With the "consistent" combinations of main and auxiliary basis sets the RI error in the MP2 energy should be small compared to the remaining
     (orbital) basis set error in the MP2 energy.
98
ccsdf12 / Re: (T) bit of CCSD(T) calculation taking forever
« Last post by christof.haettig on March 24, 2024, 05:23:02 PM »
Just a warning: The operation count for the (T) scales with as O(N^7) with the system size N. The CCSD part of as O(N^6). Thus for larger systems the triples correction can take order of magnitudes longer than the CCSD calculation.
99
ccsdf12 / Re: CCSD(T)-pVTZ calculations with BSSE correction
« Last post by christof.haettig on March 24, 2024, 05:15:16 PM »
I suggest that you contact the support or the developers.
100
ccsdf12 / Re: There is at least one positive pair energy in the explicitly correlated part!
« Last post by christof.haettig on March 24, 2024, 05:13:05 PM »
I suggest that you contact directly the support or the developers.
Pages: 1 ... 8 9 [10]