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Transformation

This keyword controls the algorithm used for integral transformation, as well as the types of transformed integrals produced.

Integral Transformation Algorithm Options

The default is the smallest set of integrals the method can use.

Direct

Requests that the direct transformation routines be used. Equivalent to L804. Link 804 will select between the in-core, fully direct, and semi-direct methods automatically. This is the default.

InCore

Forces use of the in-core algorithm in Link 804.

Force

Forces an AO-to-MO integral transformation to be done during a single-point SCF calculation.

FullDirect

Forces use of the fully direct (MO integrals in core) method in Link 804.

SemiDirect

Forces use of the semi-direct algorithm in Link 804.

Integral Selection Options

Full

Forces a transformation over all orbitals (i.e., including transformed integrals involving all virtuals). ABCD is a synonym for Full.

IJAB

Produce only <IJ||AB> integrals.

IAJB

Produce <IJ||AB> and <IA||JB> integrals.

IJKL

Produce <IJ||AB>, <IA||JB>, and <IJ||KL> integrals.

IJKA

Produce <IJ||AB>, <IA||JB>, <IJ||KL>, and <IJ||KA> integrals.

IABC

Produce <IJ||AB>, <IA||JB>, <IJ||KL>, <IJ||KA>, and <IA||BC> integrals.


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