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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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2009
2009
Ab initio calculation of the 66 low-lying electronic states of HeH+: adiabatic and diabatic representations
Using the quantum chemistry package MOLPRO and an adapted basis set, we have calculated the adiabatic potential energy curves of… 
2007
2007
Water effect on the excited-state decay paths of singlet excited cytosine
2005
2005
Electronic states and vibrational frequencies of the triatomic Ga2N, GaN2, and their cations and anions
2002
2002
Alternative Multi–reference State–specific Coupled Cluster Wave Functions
An analysis of alternative expressions of the state–specific (SS) multi–reference (MR) coupled cluster (CC) wave functions is… 
2002
2002
Ab initio calculations of low-lying electronic states of vinyl chloride
The equilibrium geometries, vibrational frequencies, excitation energies, and oscillator strengths of vinyl chloride in the… 
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… 
1993
1993
An MCSCF study of the effect of substituents and solvent on the [2 + 2]cycloaddition of tert-butylcyanoketene to phenylethene
The effect of solvent and substituents on the [2 + 2]cycloaddition of tert-butylcyanoketene to phenylethene (styrene) was studied… 
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… 
1982
1982
Theoretical study of electrophilic addition: O(3P)+C 2H4
Ab initio Hartee–Fock (HF) and multiconfiguration Hartee–Fock (MCHF) calculations have been carried out to characterize the… 
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