### MCSCF Electronic g-tensor calculation

Posted:

**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

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