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Multi-configurational self-consistent field

Known as: RASSCF, Multi-configurational Hartree-Fock, MCSCF 
Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of… 
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Related topics

Related topics

20 relations
Ab initio quantum chemistry methodsCOLUMBUSCharlotte Froese FischerComplete active space perturbation theory

Papers overview

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2015
2015
On exchange coupling and bonding in the Gd2@C80 and Gd2@C79N endohedral dimetallo-fullerenes
A series of computational experiments performed with various methods belonging to wave-function and density functional theories… 
2015
2015
Product Analysis of Supercritical Fischer-Tropsch Synthesis: Utilizing a Unique On-Line and Off-Line Gas Chromatographs Setup in a Bench-Scale Reactor Unit
The utilization of supercritical fluids (SCF) in the Fischer-Tropsch Synthesis (FTS) further complicates the hydrocarbon… 
2007
2007
Water effect on the excited-state decay paths of singlet excited cytosine
Review
2006
Review
2006
Excited States of Conjugated Hydrocarbons Using the Molecular Mechanics - Valence Bond (MMVB) Method: Conical Intersections and Dynamics
We developed the molecular mechanics—valence bond (MMVB) method following an original suggestion of Jean-Paul Malrieu and… 
2005
2005
Electronic states and vibrational frequencies of the triatomic Ga2N, GaN2, and their cations and anions
2001
2001
Theoretical characterization of pentazole anion with metal counter ions. Calculated and experimental 15N shifts of aryldiazonium, -azide and -pentazole systems
Theoretical studies of proposed structures for NaN5, KN5, Mg(N5)2, Ca(N5)2, and Zn(N5)2 metal complexed pentazole anions have… 
Highly Cited
1996
Highly Cited
1996
TRIMETHYLENEMETHANE. COMPARISON OF MULTICONFIGURATION SELF-CONSISTENT FIELD AND DENSITY FUNCTIONAL METHODS FOR A NON-KEKULE HYDROCARBON
Relative energies for different multiplets of trimethylenemethane and methylenecyclopropane are calculated at MCSCF, CASPT2N, and… 
1991
1991
MCSCF/MCLR Studies of potential energy surfaces, spectra, and properties of the X1A1 and a3B2 states of ozone
Potential energy surfaces, properties, and spectra of singlet (X1A1) and triplet (a3B2) ozone are investigated by means of MCSCF… 
1989
1989
Accurate calculations of the dynamic dipole polarizability of N2. A multiconfigurational linear response study using restricted active space (RAS) wavefunctions
1987
1987
Ca+HF: The anatomy of a chemical insertion reaction
A comprehensive first principles theoretical investigation of the gas phase reaction Ca+HF→CaF+H is reported. The overall study… 
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