The combination of density functional theory with multi-configuration methods – CAS-DFT
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference36 articles.
1. An efficient internally contracted multiconfiguration–reference configuration interaction method
2. An efficient method for the evaluation of coupling coefficients in configuration interaction calculations
3. Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI
4. CCSD(T) Investigation of the Bergman Cyclization of Enediyne. Relative Stability of o-, m-, and p-Didehydrobenzene
5. α,3-Didehydro-5-methyl-6-hydroxytoluene: Matrix Isolation of a Diradical Related to the Neocarzinostatin Chromophore
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