Search found 160 matches

by kennethruud
02 Apr 2014, 12:29
Forum: Running Dalton
Topic: center of mass
Replies: 8
Views: 6924

Re: center of mass

Yes.

Kenneth
by kennethruud
02 Apr 2014, 12:11
Forum: Running Dalton
Topic: center of mass
Replies: 8
Views: 6924

Re: center of mass

Dalton will always move the molecule to the center of mass in order to detect symmetry. However, if you tell the symmetry yourself (Generators= or NoSymmetry), the molecule will not be moved.


Best regards,

Kenneth
by kennethruud
19 Mar 2014, 23:28
Forum: Bug reports
Topic: OPTIMIZE of MCSCF crashes for > 255 basis functions
Replies: 7
Views: 15496

Re: OPTIMIZE of MCSCF crashes for > 255 basis functions

Hi! I cannot quite recall the limitations, but it could very well be that Dalton cannot calculate geometrical derivatives for MCSCF wave functions when there are more than 255 basis functions. It is for sure such that it is not possible to do such calculations for molecular Hessians. Peter Taylor ma...
by kennethruud
01 Mar 2014, 15:14
Forum: Running Dalton
Topic: Setting threshold for NMR shieldings
Replies: 1
Views: 3196

Re: Setting threshold for NMR shieldings

Using *LINRES .THRESH is correct. The directives under **RESPONSE only become active if you have the .RESPONSE driver under **DALTON INPUT. Nevertheless, there are multiple response solver directives also in the **PROPERTIES section, and we realize this can be a bit confusing. Best regards, Kenneth ...
by kennethruud
13 Feb 2014, 07:38
Forum: Running Dalton
Topic: INFO, negative eigenvalues in reduced matrix
Replies: 1
Views: 4206

Re: INFO, negative eigenvalues in reduced matrix

Dear Domenico, You have a fairly small HOMO-LUMO gap, and you calculate at a rather high frequency, so the fact that you have a negative eigenvalue in the Hessian probably only reflects the fact that you may have passed the first pole (excitation) energy of your molecule for the input frequency prov...
by kennethruud
03 Jan 2014, 08:22
Forum: Running Dalton
Topic: Error with Exit Code 127 while running Opt, Freq, NMR Jobs
Replies: 2
Views: 5893

Re: Error with Exit Code 127 while running Opt, Freq, NMR Jo

Dear Yee Hong, Without the output, it is a little bit difficult to give you an answer which is guaranteed to be correct, but noting that you for the selected basis set will have a large number of basis functions, my assumption, also supported by the error message you receive, is that there are I/O p...
by kennethruud
30 Dec 2013, 20:30
Forum: Feature suggestions
Topic: NBO-6.0
Replies: 2
Views: 8724

Re: NBO-6.0

Dear Ariel, As the NBO-6.0 code is commercial and Dalton is free software (though distributed under a license), we will never include as part of our distribution commercial software that would require us to verify that the users have actually paid for the actual (commercial) source code, and even in...
by kennethruud
22 Dec 2013, 21:46
Forum: Running Dalton
Topic: Can I avoid the following WARNING in TPA calculation?
Replies: 4
Views: 5950

Re: Can I avoid the following WARNING in TPA calculation?

Dear Youzhao, It would appear that the response vectors in this case has converged, but that you are running the calculation in a directory previously used for a similar calculation, and thus the program tries to reuse response vectors. Could you please try to clean your scratch directory and rerun ...
by kennethruud
02 Dec 2013, 05:44
Forum: Running Dalton
Topic: combine functional in DALTON2013
Replies: 6
Views: 6501

Re: combine functional in DALTON2013

Dear Peng Liu, As the output states, this particular functional has not yet been implemented consistently for the calculation of two-photon absorption cross sections, and because of this, the program stops. Please select another functional. Best regards, Kenneth Kenneth Ruud Prorector of Research, U...
by kennethruud
17 Nov 2013, 22:07
Forum: Feature suggestions
Topic: CCSDT calculation for open-shell molecules
Replies: 1
Views: 5730

Re: CCSDT calculation for open-shell molecules

Dalton 2013 has not been extended to open-shell coupled-cluster calculations, and in particular not to the full CCSDT level of theory.