Configuration

Directory Name(s)

Function

Required Library

Default_Ints

Compute standard one-and two-electron integrals and store them out to disk

-lint

OEProp_Ints

Compute one-electron property integrals in AO basis and store them out to disk

Default_Deriv1

Evaluate energy derivatives

-lderiv

HF_Fock

Compute two-electron contribution to Fock matrices

-lint

MP2

Compute MP2 energy directly

-lint

MP2R12

Compute MO basis non-standard two-electron integrals necessary for MP2-R12 energy evaluation

-lr12

R12_Ints MP2R12

Compute SO basis non-standard two-electron integrals necessary for linear R12-theories and store them to disk

-lr12



Compilation

Refer to PSI 3 Programmer's Manual for information on how to compile the package.