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22.4.1 Coupled Electron Pair
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22 THE CI PROGRAM
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22.3.7 Restriction of classes
22.4 Options
Subsections
22.4.1 Coupled Electron Pair Approximation
22.4.2 Coupled Pair Functional (ACPF, AQCC)
22.4.3 Projected excited state calculations
22.4.4 Transition matrix element options
22.4.5 Convergence thresholds
22.4.6 Level shifts
22.4.7 Maximum number of iterations
22.4.8 Restricting numbers of expansion vectors
22.4.9 Selecting the primary configuration set
22.4.10 Canonicalizing external orbitals
22.4.11 Saving the wavefunction
22.4.12 Starting wavefunction
22.4.13 One electron properties
22.4.14 Transition moment calculations
22.4.15 Saving the density matrix
22.4.16 Natural orbitals
22.4.17 Miscellaneous options
22.4.18 Miscellaneous parameters
molpro@molpro.net
Feb 26, 2003