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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

Semantic Scholar uses AI to extract papers important to this topic.
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
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… 
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… 
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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