20.3.2 Coupled Pair Functional (ACPF, AQCC)


where options can be


Instead of diagonalizing the hamiltonian, perform ACPF 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 2019-07-16