TITLE Complex of BH3-H2O linear transit

# Author: Michael Seth
# Added to Database: 28/01/05
                                                                                                                   
# Little memory required for such a small molecule.
                                                                                                                   
MAXMEMORYUSAGE 20

# BP86 xc-functional chosen and Vosko Wilkes and Nusair parameterization of electron gas.
                                                                                                                   
XC
 LDA    VWN
 GGA    Becke Perdew
END

# Quite strict convergence criteria.
# A Linear transit Calculation where the parameters are stepped 26 times (27 values
# in total).
                                                                                                                   
GEOMETRY
 LINEARTRANSIT 26
 ITERATIONS     250
 HESSUPD        BFGS
 CONVERGE       e=1e-5 grad=1e-4 rad=1e-3 angle=0.05
 STEP           rad=0.3 angle=10
 DIIS           ndiis=5 ok=10.0 cyc=3
END

# Avoiding unneccesary output.
                                                                                                                   
NOPRINT EPauli QMpot SFO SCF

# Relatively accurate integration.
                                                                                                                   
INTEGRATION 6.0 6.0

# Quite strict convergence criteria.
                                                                                                                   
SCF
 ITERATIONS  300
 CONVERGE    1E-7 1E-6
 MIXING      0.2
 DIIS        N=10 OK=0.5 cyc=5 CX=5.0 BFAC=0
END

# Z-matrix definition of geometry. R is a special variable.
                                                                                                                   
ATOMS  internal
   O   0    0    0 0.00000        0.0000       0.0000
   H   1    0    0 0.99016        0.0000       0.0000
   H   1    2    0 0.99011      109.4507       0.0000
   B   1    2    3 R            115.4675    -131.7505
   H   4    1    2 1.14968       98.1888     -58.4628
   H   4    1    2 1.14947       84.1664    -167.4813
   H   4    1    2 1.15039      141.7509      79.1031
END
                                                                                                                   
# R is assigned the value 5.0 in the first linear transit step and is stepped 26 times to a final value
# of 1.75
                                                                                                                   
GEOVAR
 R=5.00000 1.75
END

# A pretty big basis set.
                                                                                                                   
BASIS
 TYPE TZ2P               
END
                                                                                                                   
                                                                                                                   
END INPUT