OPT_RI_BASIS

References: DelBen2013

Parameters influencing the optimization of the RI MP2 basis. Only exponents of non-contracted auxiliary basis can be optimized. An initial RI auxiliary basis has to be specified. [Edit on GitHub]

Keywords

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Usage: &OPT_RI_BASIS .TRUE.

Putting the &OPT_RI_BASIS section activates optimization of RI basis. [Edit on GitHub]

BASIS_SIZE: enum = MEDIUM

Usage: BASIS_SIZE (MEDIUM|LARGE|VERY_LARGE)

Valid values:

  • MEDIUM

  • LARGE

  • VERY_LARGE

Specifies the size of the auxiliary basis set automatically generated as initial guess. This will be effective only if RI_AUX_BASIS_SET in the KIND section and NUM_FUNC are not specified. [Edit on GitHub]

DELTA_I_REL: real = 1.00000000E-006

Aliases: DI_REL

Usage: DELTA_I_REL 1.0E-6_dp

Target accuracy in the relative deviation of the amplitudes calculated with and without RI approximation, (more details in Chem.Phys.Lett.294(1998)143). [Edit on GitHub]

DELTA_RI: real = 5.00000000E-006

Aliases: DRI

Usage: DELTA_RI 1.0E-6_dp

Target accuracy in the absolute difference between the RI-MP2 and the exact MP2 energy, DRI=ABS(E_MP2-E_RI-MP2). [Edit on GitHub]

EPS_DERIV: real = 1.00000000E-003

Aliases: EPS_NUM_DERIV

Usage: EPS_DERIV 1.0E-3_dp

The derivatives of the MP2 energy with respect to the exponents of the basis are calculated numerically. The change in the exponent a_i employed for the numerical evaluation is defined as h_i=EPS_DERIV*a_i. [Edit on GitHub]

MAX_ITER: integer = 50

Aliases: MAX_NUM_ITER

Usage: MAX_ITER 100

Specifies the maximum number of steps in the RI basis optimization. [Edit on GitHub]

NUM_FUNC: integer = -1

Usage: NUM_FUNC {number of s func.} {number of p func.} …

Specifies the number of function, for each angular momentum (s, p, d …), employed in the automatically generated initial guess. This will be effective only if RI_AUX_BASIS_SET in the KIND section is not specified. [Edit on GitHub]