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25.3.1 Coupled Electron Pair
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25 THE CI PROGRAM
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25.2.13 Restriction of classes
25.3 Options
Subsections
25.3.1 Coupled Electron Pair Approximation
25.3.2 Coupled Pair Functional (ACPF, AQCC)
25.3.3 Projected excited state calculations
25.3.4 Transition matrix element options
25.3.5 Convergence thresholds
25.3.6 Level shifts
25.3.7 Maximum number of iterations
25.3.8 Restricting numbers of expansion vectors
25.3.9 Selecting the primary configuration set
25.3.10 Canonicalizing external orbitals
25.3.11 Saving the wavefunction
25.3.12 Starting wavefunction
25.3.13 One electron properties
25.3.14 Transition moment calculations
25.3.15 Saving the density matrix
25.3.16 Natural orbitals
25.3.17 Miscellaneous options
25.3.18 Miscellaneous parameters
molpro@molpro.net
Oct 10, 2007