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 2019-09-27 22:30:30
- vkj
- Member
- Registered: 2019-04-10
- Posts: 29
[SOLVED] XMS-CASPT2 affects SS-CASPT2
Dear Molcas Users,
If I do a computation using XMS-CASPT2 (XMultistate keyword) my single-state CASPT2 energies are different than when i jut use multistate CASPT2(multistate keyword). Is this an expected behaviour ? I would have expected the multi-state energies and states to be different but the SS-CASPT2 to be unaffected. Both caspt2 calculations are done with IPEA=0 and IMAG=0.2 . In both the calculations the RASSCF energies are the same.
Program Details:
OpenMolcas version 18.09 , tag: 541-gc159f88
configuration info
------------------
C Compiler ID: Intel
C flags: -std=gnu99
Fortran Compiler ID: Intel
Fortran flags: -fpp -i8 -r8 -heap-arrays
Definitions: _MOLCAS_;_I8_;_LINUX_;_GA_;_MOLCAS_MPP_;SCALAPACK;_MKL_
Parallel: ON (GA=ON)
Bothe calculations were run using 1 core, which as reflected in output where each module reports running in SERIAL mode.
Last edited by vkj (2019-09-29 14:57:52)
Offline
#2 2019-09-28 15:23:45
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: [SOLVED] XMS-CASPT2 affects SS-CASPT2
Yes, XMS uses a different H-zero Hamiltonian and gives different SS energies.
Offline