Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!
You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2024-04-10 14:07:30
- Max.M.K.
- Member
- Registered: 2022-10-08
- Posts: 9
How to use the SHIFT keyword in RASSI
Hi,
I have run two calculations on the same system, one at CASSCF level and another at CASPT2 level. The CASPT2 calculation contains only the lowest 18 states of dysprosium sextet state, whereas I have calculated all roots at CASSCF level. I would like to run now a RASSI calculation using the CASSCF energies for all jobiphs but with a shift in energy to the lowest 18 states corresponding to the difference between CASSCF and CASPT2. (It is too expensive to calculate CASPT2 energies for all states and I'm interested in improving the low-temperature magnetic properties).
The documentation in the molcas manual for the shift keyword (in RASSI) simply states the following:"The next entry or entries gives an energy shift for each wave function, to be added to diagonal elements of the Hamiltonian matrix."
However the syntax is not made clear, could you provide an example as to how this keyword can be used to shift the energies of the first eighteen states while leaving the other states unchanged?
Thank you.
"Those who are not curious are already dead"
-unknown
Offline