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20.2.1 Occupied orbitals
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20 THE CI PROGRAM
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20.1 Introduction
Contents
Index
20.2 Specifying the wavefunction
Subsections
20.2.1 Occupied orbitals
20.2.2 Frozen-core orbitals
20.2.3 Closed-shell orbitals
20.2.4 Defining the orbitals
20.2.5 Defining the state symmetry
20.2.6 Additional reference symmetries
20.2.7 Selecting configurations
20.2.8 Occupation restrictions
20.2.9 Explicitly specifying reference configurations
20.2.10 Defining state numbers
20.2.11 Defining reference state numbers
20.2.12 Specifying correlation of orbital pairs
20.2.13 Restriction of classes of excitations
molpro@molpro.net 2012-02-11
