Quasi diabatic CASSCF state functions
(2002) Molecular Quantum Mechanics: The Right Answer for the Right Reason. An International Conference in Honour of Professor Ernest R. Davidson 100(6). p.903-909- Abstract
- A new method to determine quasi diabatic (QD) CASSCF states is presented. The adiabatic states are subjected to a unitary transformation resulting from diagonalization of a state-selection operator. The latter is constructed from the overlap of the adiabatic states with a suitable set of reference states. The multi-state (MS) CASPT2 method is used to account for the dynamical correlation effects in an approach where the QD-CASSCF wave functions are used as reference states. The procedure is applied to avoided crossings in excited states of BeH, LiO and ozone. The advantages of the proposed formulation are discussed.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/342512
- author
- Fülscher, Markus P LU and Serrano-Andres, L
- organization
- publishing date
- 2002
- type
- Chapter in Book/Report/Conference proceeding
- publication status
- published
- subject
- host publication
- MOLECULAR PHYSICS
- volume
- 100
- issue
- 6
- pages
- 903 - 909
- publisher
- Taylor & Francis
- conference name
- Molecular Quantum Mechanics: The Right Answer for the Right Reason. An International Conference in Honour of Professor Ernest R. Davidson
- conference location
- Seattle, WA, United States
- conference dates
- 2001-07-21 - 2001-07-25
- external identifiers
-
- wos:000174231800019
- scopus:0037139851
- ISSN
- 1362-3028
- 0026-8976
- DOI
- 10.1080/00268970110101590
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- f95b6aea-bc30-4d17-a608-24e3f57cd250 (old id 342512)
- date added to LUP
- 2016-04-01 11:41:03
- date last changed
- 2024-10-08 05:55:34
@inproceedings{f95b6aea-bc30-4d17-a608-24e3f57cd250, abstract = {{A new method to determine quasi diabatic (QD) CASSCF states is presented. The adiabatic states are subjected to a unitary transformation resulting from diagonalization of a state-selection operator. The latter is constructed from the overlap of the adiabatic states with a suitable set of reference states. The multi-state (MS) CASPT2 method is used to account for the dynamical correlation effects in an approach where the QD-CASSCF wave functions are used as reference states. The procedure is applied to avoided crossings in excited states of BeH, LiO and ozone. The advantages of the proposed formulation are discussed.}}, author = {{Fülscher, Markus P and Serrano-Andres, L}}, booktitle = {{MOLECULAR PHYSICS}}, issn = {{1362-3028}}, language = {{eng}}, number = {{6}}, pages = {{903--909}}, publisher = {{Taylor & Francis}}, title = {{Quasi diabatic CASSCF state functions}}, url = {{http://dx.doi.org/10.1080/00268970110101590}}, doi = {{10.1080/00268970110101590}}, volume = {{100}}, year = {{2002}}, }