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25.2.1 Occupied orbitals
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25 THE CI PROGRAM
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25.1 Introduction
25.2 Specifying the wavefunction
Subsections
25.2.1 Occupied orbitals
25.2.2 Frozen-core orbitals
25.2.3 Closed-shell orbitals
25.2.4 Defining the orbitals
25.2.5 Defining the state symmetry
25.2.6 Additional reference symmetries
25.2.7 Selecting configurations
25.2.8 Occupation restrictions
25.2.9 Explicitly specifying reference configurations
25.2.10 Defining state numbers
25.2.11 Defining reference state numbers
25.2.12 Specifying correlation of orbital pairs
25.2.13 Restriction of classes of excitations
molpro@molpro.net
Oct 10, 2007