Search found 8 matches

by Max
21 Mar 2016, 16:48
Forum: Running Dalton
Topic: Forcing canonical occ. and virt. MOs for NEVPT2 calculations
Replies: 2
Views: 4841

Re: Forcing canonical occ. and virt. MOs for NEVPT2 calculat

Dear Hans,

Thanks a lot for your kind e-mail with clear and detailed explanations!

Best regards,
Max
by Max
11 Mar 2016, 11:50
Forum: Running Dalton
Topic: Forcing canonical occ. and virt. MOs for NEVPT2 calculations
Replies: 2
Views: 4841

Forcing canonical occ. and virt. MOs for NEVPT2 calculations

Dear Dalton users, I'm performing NEVPT2 calculations and would like to ensure that canonical occupied and virtual MOs are really being used during these calculations. In my input, (please see the attached file), I'm using the ".TRACI" option, which by default is controlled by the program. At the en...
by Max
09 Oct 2015, 15:18
Forum: Running Dalton
Topic: Use of supersymmetry
Replies: 2
Views: 3942

Re: Use of supersymmetry

Dear Pete, I do thank you for your clear and detailed explanation. I will continue without SUPSYM, using tightened thresholds, and more especially paying attention to whatever I can (AOs contributions to MOs, occupation numbers) to make sure that the CASSCF solutions do not exhibit (too much) symmet...
by Max
08 Oct 2015, 14:52
Forum: Running Dalton
Topic: Use of supersymmetry
Replies: 2
Views: 3942

Use of supersymmetry

Dear DALTON users and developers, I would like to use the "super symmetry" feature of DALTON to perform a CASSCF calculation on a molecule of Oh symmetry. At the beginning of the calculations, the true molecular symmetry is detected and D2h is used for the calculations. But when it comes to assign t...
by Max
11 Mar 2015, 11:31
Forum: Running Dalton
Topic: Expanding orbitals to a larger basis set
Replies: 2
Views: 3504

Re: Expanding orbitals to a larger basis set

Dear Pete, Thanks a lot for your kind reply and your detailed explanations. I indeed have converged CASSCF/A solutions and I want to redo the calculations in a larger basis set B. The original calculations, for lowest-lying |\Gamma, S,M_S=S> states of transition complexes, converged rather smoothly....
by Max
11 Mar 2015, 10:43
Forum: Running Dalton
Topic: Expanding orbitals to a larger basis set
Replies: 2
Views: 3504

Expanding orbitals to a larger basis set

Dear Dalton users and developpers, I would like to repeat a CASSCF calculation using a larger basis set. I went through the Dalton2015 documentation but I cannot figure how I should proceed to expand the available orbitals to the new larger basis set. Is it possible to do so? If so, could you please...
by Max
16 Jan 2014, 17:58
Forum: Bug reports
Topic: NEVPT2 calculations
Replies: 3
Views: 11476

Re: NEVPT2 calculations

Hi Radovan.

I didn't compile for 64bit intergers after having read somewhere that there were issues with the execs..
cannot rememnber where.

Anyway, I'l give it a try :-)

Best,
Max
by Max
16 Jan 2014, 17:33
Forum: Bug reports
Topic: NEVPT2 calculations
Replies: 3
Views: 11476

NEVPT2 calculations

Dear Dalton users and developpers, I'm interested in performing CASSCF/NEVPT2 calculations on some transition metal complexes, using DALTON2013.1. After having started the calculations on a Cray XE6, I decided to rather perform them on a local cluster: those locally provided resources actually suffi...