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20.4.1 Coupled Electron Pair
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20 THE CI PROGRAM
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20.3.7 Restriction of classes
20.4 Options
Subsections
20.4.1 Coupled Electron Pair Approximation
20.4.2 Coupled Pair Functional (ACPF, AQCC)
20.4.3 Projected excited state calculations
20.4.4 Transition matrix element options
20.4.5 Convergence thresholds
20.4.6 Level shifts
20.4.7 Maximum number of iterations
20.4.8 Restricting numbers of expansion vectors
20.4.9 Selecting the primary configuration set
20.4.10 Canonicalizing external orbitals
20.4.11 Saving the wavefunction
20.4.12 Starting wavefunction
20.4.13 One electron properties
20.4.14 Transition moment calculations
20.4.15 Saving the density matrix
20.4.16 Natural orbitals
20.4.17 Miscellaneous options
20.4.18 Miscellaneous parameters
P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000