Search found 2 matches

by wuyulele
16 Jan 2020, 16:14
Forum: Running Dalton
Topic: Error: INQRLR: TOO MANY PROPERTIES SPECIFIED
Replies: 11
Views: 9284

Re: Error: INQRLR: TOO MANY PROPERTIES SPECIFIED

It looks like the ESA option will always be from the lowest excited state to other excited states. The value on the first line is not the number of the state but it denotes the symmetry. So in your case it will use the lowest excited state of symmetry 2 and of course if you don't use or have symmet...
by wuyulele
14 Jan 2020, 14:39
Forum: Running Dalton
Topic: Error: INQRLR: TOO MANY PROPERTIES SPECIFIED
Replies: 11
Views: 9284

Re: Error: INQRLR: TOO MANY PROPERTIES SPECIFIED

Thanks I was just looking for Pete's eloquent reply to a similar question. Another thing, to save you a lot of computer time there is an .ESA option (excited state absorption) which appears to be undocumented. Replace .DOUBLE RESIDUE .ROOTS 40 with .ESA 1 40 which is more in line with what you are ...