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21.4.1 Coupled Electron Pair
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21 THE CI PROGRAM
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21.3.7 Restriction of classes
21.4 Options
Subsections
21.4.1 Coupled Electron Pair Approximation
21.4.2 Coupled Pair Functional (ACPF, AQCC)
21.4.3 Projected excited state calculations
21.4.4 Transition matrix element options
21.4.5 Convergence thresholds
21.4.6 Level shifts
21.4.7 Maximum number of iterations
21.4.8 Restricting numbers of expansion vectors
21.4.9 Selecting the primary configuration set
21.4.10 Canonicalizing external orbitals
21.4.11 Saving the wavefunction
21.4.12 Starting wavefunction
21.4.13 One electron properties
21.4.14 Transition moment calculations
21.4.15 Saving the density matrix
21.4.16 Natural orbitals
21.4.17 Miscellaneous options
21.4.18 Miscellaneous parameters
P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002