Search found 4 matches

by tatami1
07 Mar 2020, 00:31
Forum: Running Dalton
Topic: Transition moments with CCQR2R
Replies: 2
Views: 2476

Re: Transition moments with CCQR2R

Sorry for the late reply, thank you for your answer!
by tatami1
26 Feb 2020, 21:23
Forum: Running Dalton
Topic: Transition moments with CCQR2R
Replies: 2
Views: 2476

Transition moments with CCQR2R

Hi! I've calculated the transition moments between excited states using CCSD with the command CCQR2R, but I'm having trouble with the interpretation of the output: S{XDIPLEN ,XDIPLEN }( 0.170457 -> 0.189089) = 0.01748457 ( 0.13222924) S{XDIPLEN ,XDIPLEN }( 0.170457 -> 0.191983) = 0.56162239 ( 0.7494...
by tatami1
09 Feb 2020, 16:58
Forum: Running Dalton
Topic: Excited state dipole moment CCSD
Replies: 2
Views: 1032

Re: Excited state dipole moment CCSD

Thank you very much!
by tatami1
20 Jan 2020, 18:51
Forum: Running Dalton
Topic: Excited state dipole moment CCSD
Replies: 2
Views: 1032

Excited state dipole moment CCSD

Hi, I'm interested in finding the electric dipole moments of the excited states of zwitterionic alanine with CCSD. I wrote this input following the manual: -------------- **DALTON INPUT .RUN WAVE FUNCTION .DIRECT **INTEGRALS .DIPLEN .ANGMOM **WAVE FUNCTION .CC *CC INPUT .CCSD *CCEXCI .NCCEXC 3 *CCEX...