MCSCF Electronic g-tensor calculation

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Seva
Posts: 2
Joined: 26 Nov 2017, 02:45
First name(s): Vsevolod
Last name(s): Dergachev
Affiliation: University of Nevada, Reno
Country: United States

MCSCF Electronic g-tensor calculation

Post by Seva » 26 Nov 2017, 20:01

Dear Dalton Community,

I recently got a problem running the MCSCF Electronic g-tensor calculation for my RbH2 radical. The calculation terminates with the following error: ERROR (GPOPEN) TRYING TO OPEN A NON-EXISTING OLD FILE. I made the same calculation using HF and got no problem. As well, no problem in calculating MCSCF Zero Field Splitting. However, when I change .ZFS to .G-TENSOR, I get that error. Let me attach the output file. I also made the same calculations on the test example of C6H6 Dunning ZFS (rsp_zfs_mc2 test example) and got the same pattern: .ZFS works fine, .G-TENSOR does no work.

I would appreciate any help!

Thank you!
Seva
RbH2_epr_CASSCF_RbH2.out
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kennethruud
Posts: 247
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: MCSCF Electronic g-tensor calculation

Post by kennethruud » 27 Nov 2017, 07:14

You have not requested the calculation of two-electron spin-orbit integrals as far as I can see. In the *dal inout file, add a section

**INTEGRALS
.SPIN-ORBIT

and I think/hope it should work.


Best regards,

Kenneth

Seva
Posts: 2
Joined: 26 Nov 2017, 02:45
First name(s): Vsevolod
Last name(s): Dergachev
Affiliation: University of Nevada, Reno
Country: United States

Re: MCSCF Electronic g-tensor calculation

Post by Seva » 27 Nov 2017, 21:17

Dear Kenneth,

It helped indeed. Now the calculation runs to completion.

Thank you very much!

Seva

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