*MP2CAL¶
Introduction¶
This section gives directives for the integral-direct closed-shell second-order Møller-Plesset perturbation theory (MP2) calculation. The default algorithm is described here and is a modification of the original algorithm published in Ref. [Laerdahl1997].
Basic keywords¶
.OCCUPIED¶
Active, doubly occupied, electronic solutions.
For each fermion irrep, give an Specification of orbital strings of active orbitals.
Default: The occupied electronic solutions.
.VIRTUAL¶
Active virtual solutions.
For each fermion irrep, give an orbital_strings of active orbitals.
Default: All the unoccupied virtual solutions.
Advanced options¶
.INTFLG¶
Specify what two-electron integrals to include in the direct MP2 calculation (default: .INTFLG under **HAMILTONIAN).
.SCREEN¶
Screening threshold in the 4-index transformation.
A negative number deactivates screening.
Default:
.SCREEN
1.0D-14
Programmers options¶
.VIRTHR¶
Threshold for neglecting high-lying virtual orbitals. Neglect all orbitals with energy above this threshold. This option is retained for backwards compatibility, it is advised to use the more general energy option in the Specification of orbital strings input.
Arguments: Real DMP2_VIRTHR.
Default: No threshold.
.IJTSK¶
Max. number of I (or J) orbitals (occupied orbitals) in each calculation batch. Usually one batch is sufficient but larger calculations may be possible by reducing the batch size. Reducing the batch size to half will approximately reduce the memory requirements to 1/4 and increase the CPU time by a factor 4.
Arguments: Integer IJTSK.
Default: All active occupied electronic solutions.
.SCLMEM¶
Internal memory available for scalar untransformed integrals. Larger batches will be written to disk.
Arguments: Integer MAXSCL.
Default: Set by program and is usually sufficient.
