SAPT¶

Performs symmetry adapted perturbation theory (SAPT) analysis to quantitatively analyze noncovalent interactions.

General¶

AIO_CPHF¶

Do use asynchronous disk I/O in the solution of the CPHF equations? Use may speed up the computation slightly at the cost of spawning an additional thread.

Type: boolean

Default: false

AIO_DF_INTS¶

Do use asynchronous disk I/O in the formation of the DF integrals? Use may speed up the computation slightly at the cost of spawning an additional thread.

Type: boolean

Default: false

BASIS¶

Primary basis set, describes the monomer molecular orbitals

Type: string

Possible Values: basis string

Default: No Default

CCD_E_CONVERGENCE¶

E converge value for CCD

Type: conv double

Default: 1e-8

CCD_MAXITER¶

Max CCD iterations

Type: integer

Default: 50

CCD_T_CONVERGENCE¶

Convergence tolerance for CCD amplitudes

Type: conv double

Default: 1e-8

DENOMINATOR_ALGORITHM¶

Denominator algorithm for PT methods. Laplace transformations are slightly more efficient.

Type: string

Possible Values: LAPLACE, CHOLESKY

Default: LAPLACE

DENOMINATOR_DELTA¶

Maximum error allowed (Max error norm in Delta tensor) in the approximate energy denominators employed for most of the $E_{disp}^{(20)}$ and $E_{exch-disp}^{(20)}$ evaluation.

Type: double

Default: 1.0e-6

DF_BASIS_ELST¶

Auxiliary basis set for SAPT Elst10 and Exch10 density fitting computations, may be important if heavier elements are involved. Defaults to DF_BASIS_SAPT

Type: string

Possible Values: basis string

Default: No Default

DF_BASIS_SAPT¶

Auxiliary basis set for SAPT density fitting computations. Defaults to a RI basis.

Type: string

Possible Values: basis string

Default: No Default

D_CONVERGENCE¶

Convergence criterion for residual of the CPHF coefficients in the SAPT $E_{ind,resp}^{(20)}$ term.

Type: conv double

Default: 1e-8

E_CONVERGENCE¶

Convergence criterion for energy (change) in the SAPT $E_{ind,resp}^{(20)}$ term during solution of the CPHF equations.

Type: conv double

Default: 1e-10

FREEZE_CORE¶

The scope of core orbitals to freeze in evaluation of SAPT $E_{disp}^{(20)}$ and $E_{exch-disp}^{(20)}$ terms. Recommended true for all SAPT computations

Type: string

Possible Values: FALSE, TRUE

Default: FALSE

INTS_TOLERANCE¶

Minimum absolute value below which all three-index DF integrals and those contributing to four-index integrals are neglected. The default is conservative, but there isn’t much to be gained from loosening it, especially for higher-order SAPT.

Type: conv double

Default: 1.0e-12

MAXITER¶

Maxmum number of CPHF iterations

Type: integer

Default: 50

MAX_CCD_DIISVECS¶

Maximum number of vectors used in CCD-DIIS

Type: integer

Default: 10

MIN_CCD_DIISVECS¶

Minimumnumber of vectors used in CCD-DIIS

Type: integer

Default: 4

NAT_ORBS_T2¶

Do use MP2 natural orbital approximations for the $v^4$ block of two-electron integrals in the evaluation of second-order T2 amplitudes? Recommended true for all SAPT computations.

Type: boolean

Default: false

NAT_ORBS_T3¶

Do natural orbitals to speed up evaluation of the triples contribution to dispersion by truncating the virtual orbital space? Recommended true for all SAPT computations.

Type: boolean

Default: false

NAT_ORBS_V4¶

Do use MP2 natural orbital approximations for the $v^4$ block of two-electron integrals in the evaluation of CCD T2 amplitudes? Recommended true for all SAPT computations.

Type: boolean

Default: false

NO_RESPONSE¶

Don’t solve the CPHF equations? Evaluate $E_{ind}^{(20)}$ and $E_{exch-ind}^{(20)}$ instead of their response-including coupterparts. Only turn on this option if the induction energy is not going to be used.

Type: boolean

Default: false

OCC_TOLERANCE¶

Minimum occupation (eigenvalues of the MP2 OPDM) below which virtual natural orbitals are discarded for in each of the above three truncations

Type: conv double

Default: 1.0e-6

PRINT¶

The amount of information to print to the output file for the sapt module. For 0, only the header and final results are printed. For 1, (recommended for large calculations) some intermediate quantities are also printed.

Type: integer

Default: 1

SAPT_LEVEL¶

The level of theory for SAPT

Type: string

Possible Values: SAPT0, SAPT2, SAPT2+, SAPT2+3

Default: SAPT0

SAPT_MEM_CHECK¶

Do force SAPT2 and higher to die if it thinks there isn’t enough memory? Turning this off is ill-advised.

Type: boolean

Default: true

SAPT_MEM_SAFETY¶

Memory safety

Type: double

Default: 0.9

SAPT_OS_SCALE¶

The scale factor used for opposite-spin pairs in SCS computations. SS/OS decomposition performed for $E_{disp}^{(20)}$ and $E_{exch-disp}^{(20)}$ terms.

Type: double

Default: 6.0/5.0

SAPT_SS_SCALE¶

The scale factor used for same-spin pairs in SCS computations. SS/OS decomposition performed for $E_{disp}^{(20)}$ and $E_{exch-disp}^{(20)}$ terms.

Type: double

Default: 1.0/3.0

Expert¶

DO_CCD_DISP¶

Do CCD dispersion correction in SAPT2+, SAPT2+(3) or SAPT2+3?

Type: boolean

Default: false

DO_MBPT_DISP¶

Do MBPT dispersion correction in SAPT2+, SAPT2+(3) or SAPT2+3, if also doing CCD?

Type: boolean

Default: true

DO_THIRD_ORDER¶

Do compute third-order corrections?

Type: boolean

Default: false

SAPT¶

General¶

AIO_CPHF¶

AIO_DF_INTS¶

BASIS¶

CCD_E_CONVERGENCE¶

CCD_MAXITER¶

CCD_T_CONVERGENCE¶

DENOMINATOR_ALGORITHM¶

DENOMINATOR_DELTA¶

DF_BASIS_ELST¶

DF_BASIS_SAPT¶

D_CONVERGENCE¶

E_CONVERGENCE¶

FREEZE_CORE¶

INTS_TOLERANCE¶

MAXITER¶

MAX_CCD_DIISVECS¶

MIN_CCD_DIISVECS¶

NAT_ORBS_T2¶

NAT_ORBS_T3¶

NAT_ORBS_V4¶

NO_RESPONSE¶

OCC_TOLERANCE¶

PRINT¶

SAPT_LEVEL¶

SAPT_MEM_CHECK¶

SAPT_MEM_SAFETY¶

SAPT_OS_SCALE¶

SAPT_SS_SCALE¶

Expert¶

DO_CCD_DISP¶

DO_MBPT_DISP¶

DO_THIRD_ORDER¶

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