Dalton forum

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.

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...

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

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...

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...