Abstract
An analysis of alternative expressions of the state-specific (SS) multi-reference (MR) coupled cluster (CC) wave functions is presented. The approach utilizes the CASSCF (complete active space self consistent field) wave function as the reference. It is designed specifically for calculating excited electronic states. The cluster structure of the CC wave operator and the origin(s) for the cluster expansion(s) are the key features of the development. Test calculations reveal some interesting features of the SMRCC approaches.
Original language | English (US) |
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Pages (from-to) | 522-549 |
Number of pages | 28 |
Journal | International journal of molecular sciences |
Volume | 3 |
Issue number | 5 |
DOIs | |
State | Published - May 2002 |
Keywords
- Coupled cluster method
- Electronic excited states
- Electronic wave function
- Multi-reference, state-selective approach
- Spin-adapted wave function
ASJC Scopus subject areas
- Catalysis
- Molecular Biology
- Spectroscopy
- Computer Science Applications
- Physical and Theoretical Chemistry
- Organic Chemistry
- Inorganic Chemistry