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Next: 20.3.3 Projected excited state Up: 20.3 Options Previous: 20.3.1 Coupled Electron Pair   Contents   Index   PDF

20.3.2 Coupled Pair Functional (ACPF, AQCC)

ACPF,options
AQCC,options

where options can be

GACPFI=gacpfi
GACPFE=gacpfe

Instead of diagonalizing the hamiltonian, performACPF calculation or AQCC calculation. Using the options GACPFI and GAPCPE The internal and external normalization factors gacpfi, gacpfe may be reset from their default values of 1, 2/nelec and 1, 1-(nelec-2)(nelec-3)/nelec(nelec-1), respectively.

The ACPF and related methods are currently not robustly working for excited states. Even though it sometimes works, we do not currently recommend and support these methods for excited state calculations.


molpro@molpro.net 2017-12-14