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Multi-configurational self-consistent field

Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for molecular ground states which are quasi-degenerate with low-lying excited states or in bond-breaking situations). It…

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Complete active space SCF

Complete active space NO

2 related topics

Restricted active space SCF

Computational cost

1 related topics

Overview

Quantum chemistry Hartree–Fock Density functional theory Configuration state functions Wavefunction

8 related topics

Introduction

Molecular orbitals Atomic orbitals Ionic Open-shell Valence bond

7 related topics

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Overview

Quantum chemistry
Hartree–Fock
Density functional theory
Configuration state functions Configuration state function
Wavefunction
Configuration interaction
Multireference configuration interaction
Complete active space perturbation theory

Introduction

Molecular orbitals
Atomic orbitals
Ionic Ion
Open-shell Electron configuration
Valence bond Valence bond theory
Chemical bonds Chemical bond
Basis functions Basis set (chemistry)

Complete active space SCF

Complete active space
NO Nitric oxide

Restricted active space SCF

Computational cost

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Multi-configurational self-consistent field

Nodes23

Edges22

Triples0

Avg. degree1.91

Density0.086957

Components1

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Important terminology

orbitals molecular configuration functions active method hartree fock mcscf used wavefunction electrons one combination wave states space h2 equilibrium function

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