Search found 2 matches

by haettig
04 Feb 2016, 10:29
Forum: Bug reports
Topic: [SOLVED] Cannot obtain hyperpolarizabilities with CC3
Replies: 12
Views: 19854

Re: Cannot obtain hyperpolarzibailities with CC3

Dear Pierre, Christiansen, Gauss & Stanton implemented the CC3 quadratic response in ACES II (Mainz version)... The implementation in Dalton was coded by Pawlowski and Jorgensen. As work around you can try 2 things: 1) delete the .DIRECT keyword: as long as your examples are small enough too store t...
by haettig
17 Jan 2016, 22:02
Forum: Bug reports
Topic: Error in Two-Photon Transition Moments with CC3
Replies: 0
Views: 14197

Error in Two-Photon Transition Moments with CC3

I observed that with the current repository version of Dalton the CC3 results for two-photon transitions differ between calculations that do just CC3 and calculations that do CCSD and CC3 in a single run. This indicates that some frequencies and/or excitation energies in CC3 TPA runs are not (always...