Search found 5 matches
Search found 5 matches • Page 1 of 1
- 30 Mar 2017, 09:18
- Forum: Running Dalton
- Topic: VCD intensities with (apparently) wrong signs
- Replies: 0
- Views: 11284
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, 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 Jorgensen, J. Chem. Phys, 107, 1997). I tried different CC methods and basis sets, results are simila...