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
Type: logical
Default: F
Lone keyword: T
Usage: &OPT_RI_BASIS .TRUE.Description: Putting the &OPT_RI_BASIS section activates optimization of RI basis.
- BASIS_SIZE
Type: enum
Default: MEDIUM
Usage: BASIS_SIZE (MEDIUM|LARGE|VERY_LARGE)Description: 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.
Valid values:
MEDIUMLARGEVERY_LARGE
- DELTA_I_REL
Type: real
Default: 1.00000000E-006
Aliases: DI_REL
Usage: DELTA_I_REL 1.0E-6_dpDescription: Target accuracy in the relative deviation of the amplitudes calculated with and without RI approximation, (more details in Chem.Phys.Lett.294(1998)143).
- DELTA_RI
Type: real
Default: 5.00000000E-006
Aliases: DRI
Usage: DELTA_RI 1.0E-6_dpDescription: Target accuracy in the absolute difference between the RI-MP2 and the exact MP2 energy, DRI=ABS(E_MP2-E_RI-MP2).
- EPS_DERIV
Type: real
Default: 1.00000000E-003
Aliases: EPS_NUM_DERIV
Usage: EPS_DERIV 1.0E-3_dpDescription: 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.
- MAX_ITER
Type: integer
Default: 50
Aliases: MAX_NUM_ITER
Usage: MAX_ITER 100Description: Specifies the maximum number of steps in the RI basis optimization.
- NUM_FUNC
Type: integer[ ]
Default: -1
Usage: NUM_FUNC {number of s func.} {number of p func.} …Description: 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.