Molcas Forum

liurui

Member

Registered: 2024-04-18

Posts: 5

Request help about EMIL input error?

Previously, we were able to calculate spin-orbit coupling magnitudes using the RASSI module in OpenMolcas without any issues. However, we recently encountered an "EMIL input error." We would like to ask if any of you have come across this kind of problem before. Thank you all very much for your help!

The output file is as follows:

--- Stop Module: rasscf at Thu Apr 24 22:17:54 2025 /rc=_RC_ALL_IS_WELL_ ---
*** files: SOC1.LprOrb SOC1.rasscf.molden SOC1.rasscf.molden.1 SOC1.rasscf.molden.2 SOC1.rasscf.molden.3 SOC1.LoProp.molden SOC1.RasOrb SOC1.RasOrb.1 SOC1.RasOrb.2 SOC1.RasOrb.3
           SOC1.rasscf.h5 SOC1.SpdOrb.1 SOC1.SpdOrb.2 SOC1.SpdOrb.3 xmldump
    saved to directory /home/workplace/lr/soc
--- Module rasscf spent 1 minute 46 seconds ---

>>> COPY SOC1.JobMix JOB001
Error: file "/home/temp/SOC1/SOC1.JobMix" not found

.####################.
.# EMIL input error #.
.####################.

    Timing: Wall=111.42 User=107.10 System=4.13
****************************************************
*** WorkDir at /home/wangzgjlu/temp/SOC1 cleaned ***
****************************************************

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,107

Re: Request help about EMIL input error?

JobMix files are created by (MS) CASPT2 calculations, not by RASSCF. You probably want to use JobIph instead.

liurui

Member

Registered: 2024-04-18

Posts: 5

Re: Request help about EMIL input error?

Thank you for your help.