Molcas Forum

loesekej

Member

Registered: 2026-04-15

Posts: 1

Restart Calculation in new Folder / with new workdir

Hello,
i usually need to run multiple followup calculations on a molecular geometry or distribute the calculation of multiple electron configurations of a system, i would like to start a followup job using the integrals (and wavefunction) of a previous job. (mainly RASSCF jobs). The wavefunction part works without problems but i am not able to reuse the integral files in a new workdir.

I tried various iterations to get this to work. The closest i came to reusing integrals in a new folder was by copying them and the runfile in the submit_dir and than via the EMIL copying them in the workdir unter the name ONEINT and ORDINT and RUNFILE (i also copied the GssOrd into INPORB). In that situation i finally got the scf procdure running, but the rasscf errored with " ERROR: Rasscf energy diverges.  ". Using hightend print levels, everything infront of the wavefunction control section was the same compared to a baseline calculation that ran gateway/seward/rasscf. also in the rasscf section the first "D1I in AO basis in RASSCF", "PUVX in rasscf bf first TRACTL2", "D1A in AO basis in RASSCF bf TRACTL2 1" and "Enter transformation section" where the same but in "FI in AO-basis" the first value was almost 8 times as high as in the baseline calculation.

what is the right procedure here? Is such an integral reuse intended? if not is it still possible?

Thanks in advance

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,202

Re: Restart Calculation in new Folder / with new workdir

If you use RICD, in my experience reusing integrals is not worth the hassle. For wavefunctions, the *.rasscf.h5 or *.scf.h5 files should be enough. Otherwise, running only GATEWAY+SEWARD and saving the whole WorkDir should let you skip those steps (as long as you keep the same Project name).