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11.9 Atomic Interactions Represented By Empirical Dispersion (AIRBED)

11.9.2 AIRBED Job Control

(July 14, 2022)

AIRBED

AIRBED
       Perform an AIRBED calculation.
TYPE:
       BOOLEAN
DEFAULT:
       False
OPTIONS:
       True Perform an AIRBED calculation. False Don’t perform an AIRBED calculation.
RECOMMENDATION:
       Set the $rem variable DFT_D to EMPIRICAL_GRIMME.

AIRBED_ALPHA

AIRBED_ALPHA
       Sets the value of α.
TYPE:
       INTEGER
DEFAULT:
       0
OPTIONS:
       n Corresponding to α = n/1000
RECOMMENDATION:
       0 or -1200 for hBN surface

Example 11.44  AIRBED geometry optimisation calculation for a CO2 molecule between two benzene molecules.

$molecule
   0 1
   C    -0.0000157292   -0.0001328162   -0.0004579916
   O     1.1694414838   -0.0000944371   -0.0002871420
   O    -1.1694729115   -0.0001468838   -0.0005255697
$end

$rem
   JOBTYPE    opt
   METHOD     b3lyp
   BASIS      6-31G*
   DFT_D      empirical_grimme
   AIRBED     true
$end

$airbed
   C         4.3491833901   -1.1078655146    0.8509307628
   C        -4.3495814364   -1.2912463365   -0.5342957195
   C        -4.3494173551   -0.1830539959   -1.3852617935
   C         4.3489888330    0.1830906311    1.3853863667
   C         4.3492973035    1.2912820357    0.5344194022
   C        -4.3493286755    1.1079015860   -0.8508049578
   C        -4.3491474478   -1.1078704423    0.8509142888
   C         4.3495268718   -1.2912427486   -0.5342791223
   C         4.3493258802   -0.1830511599   -1.3852462591
   C        -4.3488991732    0.1830852343    1.3853711150
   C        -4.3492443156    1.2912773945    0.5344051306
   C         4.3492909042    1.1079049825   -0.8507905472
$end

$external_charges
    4.3491833901   -1.1078655146    0.8509307628   -0.12
   -4.3495814364   -1.2912463365   -0.5342957195   -0.12
   -4.3494173551   -0.1830539959   -1.3852617935   -0.12
    4.3489888330    0.1830906311    1.3853863667   -0.12
    4.3492973035    1.2912820357    0.5344194022   -0.12
   -4.3493286755    1.1079015860   -0.8508049578   -0.12
   -4.3491474478   -1.1078704423    0.8509142888   -0.12
    4.3495268718   -1.2912427486   -0.5342791223   -0.12
    4.3493258802   -0.1830511599   -1.3852462591   -0.12
   -4.3488991732    0.1830852343    1.3853711150   -0.12
   -4.3492443156    1.2912773945    0.5344051306   -0.12
    4.3492909042    1.1079049825   -0.8507905472   -0.12
$end