Basic Keywords

To compute a ground-state MP2 or MP2-R12 energy at a fixed geometry, the following keywords are common:

WFN = string

Acceptable values are mp2 for MP2, mp2r12 [for MP2-R12/A] There is no default.

REFERENCE = string

The only acceptable value are rhf, uhf, and rohf. There is no default.

JOBTYPE = string

Acceptable values are sp and opt. There is no default.

MEMORY = (real MB)

Specified the amount of core memory to be used, in MB. Defaults to 256. Other units (e.g., KB or GB) are also allowed.

DIRECT = boolean

Specifies whether to use the conventional (false) or integral-direct (true) algorithm. Default is false.

NUM_THREADS = integer

Specified the number of threads to be used in the integral-direct computation (only valid if DIRECT is set to true). Default is 1.

FREEZE_CORE = boolean

Specifies whether core orbitals (which are determined automatically) are to be excluded from the correlated calculations. Default is false.

PRINT = integer

The desired print level for detailed output. Setting this to 2 is a good idea for larger calculations so that the progress of the calculation may be easily followed. Defaults to 0.

OPDM = boolean

If true, calculate the one-particle density matrix. The default is false.

OPDM_WRITE = boolean

If true, write the one-particle density matrix to disk.

OPDM_PRINT = boolean

If true, print the one-particle density matrix to the output file.