Search found 29 matches

by sauer
04 Sep 2014, 06:47
Forum: Running Dalton
Topic: electric quadrupole-quadrupole polarizability too small
Replies: 14
Views: 11711

Re: electric quadrupole-quadrupole polarizability too small

I am glad to hear this. The definition of higher pole moments is indeed a bit tricky.
Thanks with for your patience with Dalton - I hope that you will continue to use it and cite the new article about it in WIRES. By the way, did you try already also my SOPPA(CCSD) method?
Best regards
Stephan
by sauer
02 Sep 2014, 21:33
Forum: Running Dalton
Topic: electric quadrupole-quadrupole polarizability too small
Replies: 14
Views: 11711

Re: electric quadrupole-quadrupole polarizability too small

Yes, because as you can see from the line in the code, it tries to read a character string and then an integer and you gave it two character strings. Actually, if you check the manual you can see that you are supposed to give 1 label. So drop the second ZZTHETA and your input is at least conform wit...
by sauer
01 Sep 2014, 09:51
Forum: Running Dalton
Topic: electric quadrupole-quadrupole polarizability too small
Replies: 14
Views: 11711

Re: electric quadrupole-quadrupole polarizability too small

Hej Fan, if you use the .QUADMOM or .QUADXX and so forth keywords in *LINEAR you will get only the quadrupoles calculated from the integrals obtained with the .QUADRU option in **INTEGRALS. If you want to use other integrals you have to use the .PROPRT keyword in *LINEAR and specify the labels of th...
by sauer
30 Aug 2014, 10:54
Forum: Running Dalton
Topic: electric quadrupole-quadrupole polarizability too small
Replies: 14
Views: 11711

Re: electric quadrupole-quadrupole polarizability too small

There might be three issues: a) and as far as I can see, a quadrupole polarizability will depend quadratically on the origin. If you move the origin the change can easily be calculated, if you know the corresponding dipole-quadrupole and dipole-dipole polarizability. But the important point is, whic...