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 2019-12-09 14:55:19
- shuoshuo
- Member
- From: Beijing Normal University
- Registered: 2017-10-18
- Posts: 35
How to export MS-CASPT2 orbitals into molden file?
Dear molcas experts,
I heard that the orbitals of ms-caspt2 and the orbitals of casscf are not exactly the same. Molcas does not output the ms-caspt2 orbitals to the molden files. Is there any keyword to make molcas output ms-caspt2 orbitals to the molden files?
shuo
Offline
#2 2019-12-13 14:02:18
- stefabat
- Member
- Registered: 2019-12-02
- Posts: 12
Re: How to export MS-CASPT2 orbitals into molden file?
Hi,
what do you mean by the MS-CASPT2 orbitals? If you are referring to the transformation from natural to quasi-canonical orbitals performed in an intermediate step of the MS-CASPT2 calculation, you can obtain that set of orbitals from the RASSCF program using the "OUTOrbitals" keyword and setting it to "CANOnical". Be careful though, because the CI coefficients of the wave function are not transformed to this new basis (see the manual for more info).
Best regards,
Stefano
Offline