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MCSCF Electronic g-tensor calculation

Posted: 26 Nov 2017, 20:01
by Seva
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
(84.81 KiB) Downloaded 221 times

Re: MCSCF Electronic g-tensor calculation

Posted: 27 Nov 2017, 07:14
by kennethruud
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

Re: MCSCF Electronic g-tensor calculation

Posted: 27 Nov 2017, 21:17
by Seva
Dear Kenneth,

It helped indeed. Now the calculation runs to completion.

Thank you very much!

Seva