11.8.2 Job Control‣ 11.8 Polarizable Embedding Model ‣ Chapter 11 Molecules in Complex Environments: Solvent Models, QM/MM and QM/EFP Features, Density Embedding ‣ Q-Chem 6.1 User’s Manual

The PE job control is accomplished in two sections, $rem and $pe. To enabling PE-ADC, specification of the ADC method and other ADC job control parameters (thresholds, max. iterations etc.) should be set in the $rem section. PE-ADC supports the excited state analysis (STATE_ANALYSIS) carried out by the libwfa module.

PE

PE
       Turns PE on.
TYPE:
       BOOLEAN
DEFAULT:
       False
OPTIONS:
       True Perform a PE calculation. False Don’t perform a PE calculation.
RECOMMENDATION:
       Set the $rem variable PE to TRUE to start a PE calculation.

Note: Turning PE on disables symmetry by setting POINT_GROUP_SYMMETRY to FALSE.

Note: Setting the REM variables USE_LIBQINTS and GEN_SCFMAN to TRUE is required to run PE.

The PE-specific options can be set in the $pe input section. The format of the $pe section requires key and value pairs separated by a space character:

$pe
   <keyword>  <parameter>
$end

Note: The following job control variables belong only in the $pe section. Do not place them in the $rem section.

POTFILE
       Path of the potential file.
INPUT SECTION: $pe
TYPE:
       STRING
DEFAULT:
       potfile.pot
OPTIONS:
       Provide the path/name of the potential file.
RECOMMENDATION:
       None

DIIS
       Use DIIS acceleration to obtain induced moments.
INPUT SECTION: $pe
TYPE:
       BOOLEAN
DEFAULT:
       TRUE
OPTIONS:
       TRUE Turns DIIS acceleration on. FALSE Turns DIIS acceleration off (normal Jacobi solver is used).
RECOMMENDATION:
       TRUE

CONVERGENCE_INDUCED
       Threshold for induced moments convergence. Converge induced moments to a residual norm of $10^{-\text{CONVERGENCE\_INDUCED}}$ .
INPUT SECTION: $pe
TYPE:
       INTEGER
DEFAULT:
       8 Corresponding to $10^{-8}$
OPTIONS:
       $n\leq 12$ Corresponding to $10^{-n}$
RECOMMENDATION:
       Use the default unless higher accuracy is desired.

MAXITER
       Maximum number of iterations for induced moments.
INPUT SECTION: $pe
TYPE:
       INTEGER
DEFAULT:
       50
OPTIONS:
       $n\geq 1$
RECOMMENDATION:
       Use the default. If more iterations are required to converge the induced moments, there might be an error in the system setup.

BORDER
       Activate border redistribution/removal options for sites in proximity to the QM/MM border.
INPUT SECTION: $pe
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       TRUE Enable border options. FALSE Disable border options.
RECOMMENDATION:
       None

BORDER_TYPE
       Remove or redistribute multipole moments/polarizabilities.
INPUT SECTION: $pe
TYPE:
       STRING
DEFAULT:
       REMOVE
OPTIONS:
       REMOVE remove multipole moments/polarizabilities. REDIST redistribute multipole moments/polarizabilities.
RECOMMENDATION:
       None

BORDER_RMIN
       Minimum distance from QM atoms to MM sites to be taken into account for removal/redistribution
INPUT SECTION: $pe
TYPE:
       FLOAT
DEFAULT:
       2.2 (AU)
OPTIONS:
       $r>0$ (Unit depends on BORDER_RMIN_UNIT)
RECOMMENDATION:
       None

BORDER_RMIN_UNIT
       Unit of BORDER_RMIN, default is atomic units (AU)
INPUT SECTION: $pe
TYPE:
       STRING
DEFAULT:
       AU
OPTIONS:
       AU Use atomic units. AA Use Angstrom.
RECOMMENDATION:
       None

BORDER_REDIST_ORDER
       Order from which on moments are removed. For example, if set to 1 (default), only charges are redistributed and all higher order moments are removed.
INPUT SECTION: $pe
TYPE:
       INTEGER
DEFAULT:
       1
OPTIONS:
       $n=0,1,2,3,...$
RECOMMENDATION:
       None

BORDER_N_REDIST
       Number of neighbor sites to redistribute multipole moments/polarizabilities to. The default (-1) redistributes to all sites which are not in the border region.
INPUT SECTION: $pe
TYPE:
       INTEGER
DEFAULT:
       -1
OPTIONS:
       $n=-1,1,2,3,...,\text{number of MM sites}$
RECOMMENDATION:
       Use the default value.

BORDER_REDIST_POL
       Redistribute polarizabilities? If set to FALSE, polarizabilities are removed.
INPUT SECTION: $pe
TYPE:
       BOOLEAN
DEFAULT:
       FALSE
OPTIONS:
       TRUE Redistribute polarizabilities. FALSE Remove polarizabilities.
RECOMMENDATION:
       None

Example 11.43 Input for a PE-HF calculation of 4-Nitroaniline in presence of six water molecules

$comment
The potential file \texttt{gen\_scfman\_pe\_potfile.pot} can be
found in the samples folder.
$end

$molecule
   0 1
   C      8.64800        1.07500       -1.71100
   C      9.48200        0.43000       -0.80800
   C      9.39600        0.75000        0.53800
   C      8.48200        1.71200        0.99500
   C      7.65300        2.34500        0.05500
   C      7.73200        2.03100       -1.29200
   H     10.18300       -0.30900       -1.16400
   H     10.04400        0.25200        1.24700
   H      6.94200        3.08900        0.38900
   H      7.09700        2.51500       -2.01800
   N      8.40100        2.02500        2.32500
   N      8.73400        0.74100       -3.12900
   O      7.98000        1.33100       -3.90100
   O      9.55600       -0.11000       -3.46600
   H      7.74900        2.71100        2.65200
   H      8.99100        1.57500        2.99500
$end

$rem
   METHOD               HF
   BASIS                STO-3G
   PE                   TRUE
point_group_symmetry False
   USE_LIBQINTS         TRUE
$end

$pe
   potfile  gen_scfman_pe_potfile.pot
$end

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11.8.2 Job Control