cc linear response

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hanysek
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Joined: 17 Jul 2017, 11:07
First name(s): Tadeusz
Last name(s): Pluta
Affiliation: University of Silesia
Country: Poland

cc linear response

Post by hanysek » 25 Oct 2018, 09:31

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 attached.
Any help most welcome

Hanysek
Attachments
ccsd_ar_atom_ar_dtz.out
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hjaaj
Posts: 317
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: cc linear response

Post by hjaaj » 26 Oct 2018, 02:10

I do not know how it ended up that way, not very user friendly, but the two operator labels are always each 8 characters long and they must be specified with NO spacing between. Thus (for example):

Code: Select all

.OPERAT
CM000002CM00003
.OPERAT
XDIPLEN XDIPLEN

hanysek
Posts: 6
Joined: 17 Jul 2017, 11:07
First name(s): Tadeusz
Last name(s): Pluta
Affiliation: University of Silesia
Country: Poland

Re: cc linear response

Post by hanysek » 26 Oct 2018, 08:51

Thank you. Works well now.
Hanysek

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