示例:远程校正GGA功能LCY-BP:H2O

Download LCY-BP_H2O.run

#! /bin/sh

# Example for the range separated functional LCY-BP for a geometry optimization
# of water.

$ADFBIN/adf <<eor
TITLE  H2O geometry with LCY-BP functional 

ATOMS
O     0.000000    0.000000    0.000000
H     0.000000    0.500000   -0.6         
H     0.000000   -0.500000   -0.6         
END

NOPRINT BAS FIT FUNCTIONS SFO

XC
  GGA.  Becke Perdew
 xcfun
 RANGESEP GAMMA=0.75
END

NumericalQuality Good

GEOMETRY
  Converge grad=0.0001
END

Basis
 Type DZP                
END

eor

rm TAPE21 logfile