Search found 6 matches

by hanysek
02 Apr 2019, 16:31
Forum: Running Dalton
Topic: double-hybrid PBE0DH
Replies: 3
Views: 1290

Re: double-hybrid PBE0DH

Thanks you.
Tadeusz
by hanysek
22 Mar 2019, 11:13
Forum: Running Dalton
Topic: double-hybrid PBE0DH
Replies: 3
Views: 1290

double-hybrid PBE0DH

Dear Dalton team, I'm trying to run double hybrid PBE0DH calculations. To familiarize myself with the subject I started with the standard PBE0 for tiofen and the reults look OK (pbe0_tiofen_short.out). Then I put command PBE0DH and got something strange (pbe0dh_tiofen_short.out). No reference to the...
by hanysek
26 Oct 2018, 08:51
Forum: Running Dalton
Topic: cc linear response
Replies: 2
Views: 1052

Re: cc linear response

Thank you. Works well now.
Hanysek
by hanysek
25 Oct 2018, 09:31
Forum: Running Dalton
Topic: cc linear response
Replies: 2
Views: 1052

cc linear response

Hi Dalton, I'm trying to run *CCLR to get octupole polarizability. I added .CARMOM 3 to **INTEGRALS and specified the pair of operators in .OPERAT (in *CCLR) to CM000003 CM000003 But for all combinations of these I get the answer like :"property LABEL CM00000 not found on file AOPROPER. The out file...
by hanysek
17 Apr 2018, 15:38
Forum: Running Dalton
Topic: magnetizability
Replies: 7
Views: 3056

Re: magnetizability

Thanks for the reply. I know that diamagnetic part of mag.tensor is 1st order and paramagnetic part is 0 for closed shells, e.g. Ar.
But my goal is to get magnetizability for open shells eventually and there is no other option to achieve it in Dalton but RESPONSE, is it right?

Hanysek
by hanysek
17 Apr 2018, 14:38
Forum: Running Dalton
Topic: magnetizability
Replies: 7
Views: 3056

magnetizability

Hi Dalton Team, I calculated Ar magnetizability as **PROPERTIES (.MAGNET) and it worked just fine. I wanted, before starting open shell calculations, to check **RESPONSE(*LINEAR) option. I figured that .PROPRT shpuld read ZZdh/dB2 with .DIASUS integrals and the results differ considerably from **PRO...