DFTSAPT

General

BASIS

The name of the orbital basis set

• Type: string
• Possible Values: basis string
• Default: No Default

BENCH

Bench level

• Type: integer
• Default: 0

DEBUG

Debug level

• Type: integer
• Default: 0

DF_BASIS_ELST

The name of the electrostatic/exchange auxiliary basis set

• Type: string
• Possible Values: basis string
• Default: No Default

DF_BASIS_SAPT

The name of the response auxiliary basis set

• Type: string
• Possible Values: basis string
• Default: No Default

D_CONVERGENCE

Convergence criterion for residual of the CPKS coefficients in the SAPT * term.

• Type: conv double
• Default: 1e-8

MAXITER

The maximum number of iterations in CPKS

• Type: integer
• Default: 100

PB_LAMBDA

Lambda in Pauli Blockade

• Type: double
• Default: 1e5

PRINT

The amount of information printed to the output file

• Type: integer
• Default: 1

SAPT_MEM_FACTOR

% of memory for DF-MP2 three-index buffers

• Type: double
• Default: 0.9