CEPA¶
General¶
CEPA_LEVEL¶
Which coupled-pair method is called? This parameter is used internally by the python driver. Changing its value won’t have any effect on the procedure.
- Type: string
- Default: CEPA(0)
CEPA_NO_SINGLES¶
Flag to exclude singly excited configurations from the computation. Note that this algorithm is not optimized for doubles-only computations.
- Type: boolean
- Default: false
CEPA_SCALE_OS¶
Oppposite-spin scaling factor for SCS-CEPA.
- Type: double
- Default: 1.27
CEPA_SCALE_SS¶
Same-spin scaling factor for SCS-CEPA.
- Type: double
- Default: 1.13
CEPA_VABCD_DIRECT¶
Use integral-direct implementation of the (ac|bd) t(ij,cd) contraction? AO integrals will be generated on the fly. The CEPA iterations will be slower, but the AO->MO integral transform will be faster, and the out-of-core sort of the (AC|BD) integrals will be avoided.
- Type: boolean
- Default: false
DIIS_MAX_VECS¶
Number of vectors to store for DIIS extrapolation.
- Type: integer
- Default: 8
DIPMOM¶
Compute the dipole moment? Note that quadrupole moments will also be computed if PRINT >= 2.
- Type: boolean
- Default: false
MAXITER¶
Maximum number of iterations to converge the t1 and t2 amplitudes.
- Type: integer
- Default: 100
MP2_SCALE_OS¶
Opposite-spin scaling factor for SCS-MP2.
- Type: double
- Default: 1.20
MP2_SCALE_SS¶
Same-spin scaling factor for SCS-MP2
- Type: double
- Default: 1.0/3.0
R_CONVERGENCE¶
Desired convergence for the t1 and t2 amplitudes, defined as the norm of the change in the amplitudes between iterations.
- Type: conv double
- Default: 1.0e-7