Search found 5 matches

by tteodoro
30 Mar 2017, 09:18
Forum: Running Dalton
Topic: VCD intensities with (apparently) wrong signs
Replies: 0
Views: 11284

VCD intensities with (apparently) wrong signs

Dear experts, I have run a couple of simple tests to get VCD intensities for HNDT and S-d2-oxirane (outputs attached). These results I compared with ones from DFT calculations on ADF (using the same geometries). Besides some expected shifts due to the different levels of calculation, frequencies and...
by tteodoro
11 Feb 2015, 14:12
Forum: Running Dalton
Topic: correlation_coupled_cluster
Replies: 2
Views: 3980

Re: correlation_coupled_cluster

Dear Pete, I had used the .FREEZE option before (0 0 in my case), but the results were the same as with no specification at all. And the .PRINT option is not so clear (at least for me) so from what I got in the output I couldn't see if all orbitals were really active. But I'll check this out once mo...
by tteodoro
08 Feb 2015, 15:37
Forum: Running Dalton
Topic: correlation_coupled_cluster
Replies: 2
Views: 3980

correlation_coupled_cluster

Dear Dalton experts,

how do I set the number of electrons to be correlated with the coupled cluster code?

Thanks in advance.

Tiago
by tteodoro
18 Nov 2014, 14:08
Forum: Running Dalton
Topic: CC C6 (vdW) coefficients
Replies: 9
Views: 10969

Re: CC C6 (vdW) coefficients

Dear Sonia and Michal,

Thank you for the clarification.

Best wishes,

Tiago
by tteodoro
17 Nov 2014, 12:54
Forum: Running Dalton
Topic: CC C6 (vdW) coefficients
Replies: 9
Views: 10969

Re: CC C6 (vdW) coefficients

Dear Dalton experts, The C6 coefficient for the Ne2 dimer that I get from the following output is totally different from what is found on literature (e.g., around 6.4 from Hattig, Christiansen, and Jo”rgensen, J. Chem. Phys, 107, 1997). I tried different CC methods and basis sets, results are simila...