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21.2.1 Occupied orbitals
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21 THE CI PROGRAM
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21.1 Introduction
21.2 Specifying the wavefunction
Subsections
21.2.1 Occupied orbitals
21.2.2 Frozen-core orbitals
21.2.3 Closed-shell orbitals
21.2.4 Defining the orbitals
21.2.5 Defining the state symmetry
21.2.6 Additional reference symmetries
21.2.7 Selecting configurations
21.2.8 Occupation restrictions
21.2.9 Explicitly specifying reference configurations
21.2.10 Defining state numbers
21.2.11 Defining reference state numbers
21.2.12 Specifying correlation of orbital pairs
21.2.13 Restriction of classes of excitations
molpro@molpro.net
Sep 24, 2008