Search found 5 matches

by miro_ilias
17 Dec 2019, 18:41
Forum: Running Dalton
Topic: CASSCF-NMR, active space for compound and reference
Replies: 3
Views: 2569

Re: CASSCF-NMR, active space for compound and reference

Hi,

so in general it is larger molecule and typical NMR reference, smaller molecule, like TMS, H3PO4. In my case it is sarin/THC and the NMR reference - TMS.
by miro_ilias
12 Dec 2019, 10:32
Forum: Running Dalton
Topic: CASSCF-NMR, active space for compound and reference
Replies: 3
Views: 2569

CASSCF-NMR, active space for compound and reference

Hello, my diploma students are calculating CASSCF-NMR shieldings, and we would be glad to clarify setting the active space of the studied molecule and of the (smaller) reference molecule. It seems to me fine to use the same number of active electrons and the same active space for both the molecule a...
by miro_ilias
23 Nov 2019, 08:08
Forum: Running Dalton
Topic: PCM with geometry optimization and properties
Replies: 0
Views: 7287

PCM with geometry optimization and properties

Hello,

is PCM with the geometry optimization and subsequent property calculations supported in Dalton ?

I hit problem here, https://gitlab.com/dalton/dalton/issues ... _248763282 , to me it seems that PCM does not like Dalton's geometry optimizer.

Miro
by miro_ilias
05 Mar 2016, 11:28
Forum: Bug reports
Topic: Numerical geometry optimization with symmetry detection
Replies: 6
Views: 10796

Re: Numerical geometry optimization with symmetry detection

Greetings, Kenneth and Peter (Pete), thanks for your kind replies. I choose the CH4 as the toy molecule to check the numerical optimization procedure of Dalton (and compare it with DIRAC). Few observations. i) The "NoSymmetry" basis, CH4.sto-2g.nosymm.mol, BASIS STO-2G CH4,d(CH)=1.091A,angle(HCH)=10...
by miro_ilias
04 Mar 2016, 23:26
Forum: Bug reports
Topic: Numerical geometry optimization with symmetry detection
Replies: 6
Views: 10796

Numerical geometry optimization with symmetry detection

Dear experts, I was trying to optimize numerically the CH4 geomertry at the MP2 level with fresh Dalton2016. However, the "Numerical derivatives" modules fails due to symmetry transformations of the molecule. See the readme.rst file in the attached tar file. Even restricting the mol file to the Cs s...