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#1 2022-09-19 17:55:41
- chemmsc2010
- Member
- From: USA
- Registered: 2022-06-27
- Posts: 3
RMS-CASPT2 Calculation
Dear Developer!
I am trying to install OpenMolcas and wanted perform RMS-CASPT2 calculation of energies, oscillator strength (dipole transitions), and charges.
Does the current version of OpenMolcas for RMS-CASPT2 charges and dipole transitions calculations are currently available (the density should correspond to the first-order corrected wave function)?
Thank you!
Kind regards,
Meseret
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Kind regards,
Meseret
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#2 2022-09-20 08:01:46
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: RMS-CASPT2 Calculation
Transition properties computed with RASSI are always (all CASPT2 variants) for the PM-CASSCF wave functions, optionally using the CASPT2 energies.
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#3 2022-09-20 09:22:39
- chemmsc2010
- Member
- From: USA
- Registered: 2022-06-27
- Posts: 3
Re: RMS-CASPT2 Calculation
Dear Ignacio!
Thank you for your fast and helpful feedback!!
Kind regards,
Meseret
-----
Kind regards,
Meseret
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