Dalton forum

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...

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...

Dear Dalton experts,

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

Thanks in advance.

Tiago

Dear Sonia and Michal,

Thank you for the clarification.

Best wishes,

Tiago

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...