Options

### 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.

### 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

#### IAJB

Produce

#### IJKL

Produce

#### IJKA

Produce

#### IABC

Produce

Last updated on: 05 January 2017. [G16 Rev. C.01]