CCHBAR¶

Assembles the coupled cluster effective Hamiltonian. Called whenever CC properties and/or gradients are required.

General¶

CACHELEVEL ¶

Caching level for libdpd governing the storage of amplitudes, integrals, and intermediates in the CC procedure. A value of 0 retains no quantities in cache, while a level of 6 attempts to store all quantities in cache. For particularly large calculations, a value of 0 may help with certain types of memory problems. The default is 2, which means that all four-index quantities with up to two virtual-orbital indices (e.g., \(\langle ij | ab \rangle\) integrals) may be held in the cache.

Type: integer

Default: 2

EOM_REFERENCE ¶

Reference wavefunction type for EOM computations

Type: string

Default: RHF

T_AMPS ¶

Do compute the T amplitude equation matrix elements?

Type: boolean

Default: false

WABEI_LOWDISK ¶

Do use the minimal-disk algorithm for Wabei? It’s VERY slow!

Type: boolean

Default: false

Expert¶

WFN ¶

Wavefunction type

Type: string

Default: SCF