MPR-BWs2 has been implemented as a specific partition of the RI-BW-s2 program. It is invoked by setting METHOD = RIBWS2 in the $rem section and writing METHOD = MPR-BWS2 in the $bws2 section. Iterative and non-iterative parameters as well as additional variables to control the convergence behaviour of the iterative method are also defined in the $bws2 section. See 6.8 for variables unrelated to MPR-BWs2
METHOD
Defines the correlation energy expression to be used.
INPUT SECTION: $bws2
TYPE:
STRING
DEFAULT:
BWS2
OPTIONS:
MPR-BWS2
RECOMMENDATION:
In order to activate MPR-BWs2, the method keyword has to
be set to MPR-BWS2 or MPRBWS2
MPR_A0
Controls the value of the parameter.
INPUT SECTION: $bws2
TYPE:
INTEGER
DEFAULT:
1000
OPTIONS:
where is the value of .
RECOMMENDATION:
Since is equal to in BW-s2 theory,
its standard value is set to and
recreates BW-s2. If both MPR_A0 and ALPHA
are defined in the input file, the last
read takes priority.
MPR_A1
Controls the value of the parameter..
INPUT SECTION: $bws2
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
where is the value of .
RECOMMENDATION:
Large values lead to convergence issues.
MPR_A2
Controls the value of the parameter..
INPUT SECTION: $bws2
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
where is the value of .
RECOMMENDATION:
Large values lead to convergence issues.
MPR_A3
Controls the value of the parameter..
INPUT SECTION: $bws2
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
where is the value of .
RECOMMENDATION:
Large values lead to convergence issues.
MPR_A4
Controls the value of the parameter..
INPUT SECTION: $bws2
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
where is the value of .
RECOMMENDATION:
Large values lead to convergence issues.
MPR_B0
Controls the value of the parameter..
INPUT SECTION: $bws2
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
where is the value of .
RECOMMENDATION:
Large values lead to convergence issues.
MPR_B1
Controls the value of the parameter..
INPUT SECTION: $bws2
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
where is the value of .
RECOMMENDATION:
Large values lead to convergence issues.
MPR_B3
Controls the value of the parameter..
INPUT SECTION: $bws2
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
where is the value of .
RECOMMENDATION:
Large values lead to convergence issues.
MPR_B4
Controls the value of the parameter..
INPUT SECTION: $bws2
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
where is the value of .
RECOMMENDATION:
Large values lead to convergence issues.
MPR_A0_NONITER
Controls the value of the parameter for non-iterative contributions.
INPUT SECTION: $bws2
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
where is the non-iterative value of .
RECOMMENDATION:
Arbitrary values are possible.
MPR_A1_NONITER
Controls the value of the parameter for non-iterative contributions.
INPUT SECTION: $bws2
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
where is the non-iterative value of .
RECOMMENDATION:
Arbitrary values are possible.
MPR_A2_NONITER
Controls the value of the parameter for non-iterative contributions.
INPUT SECTION: $bws2
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
where is the non-iterative value of .
RECOMMENDATION:
Arbitrary values are possible.
MPR_A3_NONITER
Controls the value of the parameter for non-iterative contributions.
INPUT SECTION: $bws2
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
where is the non-iterative value of .
RECOMMENDATION:
Arbitrary values are possible.
MPR_A4_NONITER
Controls the value of the parameter for non-iterative contributions.
INPUT SECTION: $bws2
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
where is the non-iterative value of .
RECOMMENDATION:
Arbitrary values are possible.
MPR_B0_NONITER
Controls the value of the parameter for non-iterative contributions.
INPUT SECTION: $bws2
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
where is the non-iterative value of .
RECOMMENDATION:
Arbitrary values are possible.
MPR_B1_NONITER
Controls the value of the parameter for non-iterative contributions.
INPUT SECTION: $bws2
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
where is the non-iterative value of .
RECOMMENDATION:
Arbitrary values are possible.
MPR_B3_NONITER
Controls the value of the parameter for non-iterative contributions.
INPUT SECTION: $bws2
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
where is the non-iterative value of .
RECOMMENDATION:
Arbitrary values are possible.
MPR_B4_NONITER
Controls the value of the parameter for non-iterative contributions.
INPUT SECTION: $bws2
TYPE:
INTEGER
DEFAULT:
0
OPTIONS:
where is the non-iterative value of .
RECOMMENDATION:
Arbitrary values are possible.
PARAM_GRADIENT
Controls whether or not to compute the derivative of the
energy with respect to parameters.
INPUT SECTION: $bws2
TYPE:
BOOLEAN
DEFAULT:
FALSE
OPTIONS:
TRUE
Computes the iterative and non-iterative parameter gradient.
FALSE
Does not compute the parameter gradient.
RECOMMENDATION:
If required, set to TRUE.
Example 6.23 MPR-BWs2 calculation on formaldehyde with and .
$comment Standard MPR-BWs2 calculation $end $molecule 0 1 C 0.0000 0.0000 0.0000 O 0.0000 0.0000 -1.2195 H 0.9391 0.0000 0.5422 H -0.9391 0.0000 0.5422 $end $rem JOBTYPE SP METHOD RIBWS2 ! activate RI-BWS2 driver BASIS DEF2-SVP AUX_BASIS RIMP2-DEF2-SVP ! auxilliary basis is required SYM_IGNORE TRUE SYMMETRY FALSE $end $bws2 METHOD MPR-BWS2 ! activate MPR-BWs2 MPR_A0 1000 ! A_0 = 1.0 MPR_B0 -1000 ! B_0 = -1.0 MAX_CYCLES 50 $end
Example 6.24 MPR-BWs2 calculation on formaldehyde with non-iterative contributions.
$comment MPR-BWs2 calculation with non-iterative contributions $end $molecule 0 1 C 0.0000 0.0000 0.0000 O 0.0000 0.0000 -1.2195 H 0.9391 0.0000 0.5422 H -0.9391 0.0000 0.5422 $end $rem JOBTYPE SP METHOD RIBWS2 ! activate RI-BWS2 driver BASIS DEF2-SVP AUX_BASIS RIMP2-DEF2-SVP ! auxilliary basis is required SYM_IGNORE TRUE SYMMETRY FALSE $end $bws2 METHOD MPR-BWS2 ! activate MPR-BWs2 MPR_A0 500 ! A_0 = 0.5 MPR_B1_NONITER -1500 ! non-iterative B_0 = -1.5 MAX_CYCLES 50 $end
Example 6.25 MPR-BWs2 calculation on formaldehyde including the parameter gradient.
$comment MPR-BWs2 calculation with parameter gradient $end $molecule 0 1 C 0.0000 0.0000 0.0000 O 0.0000 0.0000 -1.2195 H 0.9391 0.0000 0.5422 H -0.9391 0.0000 0.5422 $end $rem JOBTYPE SP METHOD RIBWS2 ! activate RI-BWS2 driver BASIS DEF2-SVP AUX_BASIS RIMP2-DEF2-SVP ! auxilliary basis is required SYM_IGNORE TRUE SYMMETRY FALSE $end $bws2 METHOD MPR-BWS2 ! activate MPR-BWs2 MPR_A0 1500 ! A_0 = 1.5 MAX_CYCLES 50 PARAM_GRADIENT TRUE ! activate parameter gradient $end