示例:FDE和COSMO:H2O-NH3

Download LoCOSMO_H2O-NH3_TDDFT.run

这是使用FDE和局部化COSMO计算激发能量的示例,其基于 locosmo_h2o-nh3示例。不同之处在于它包括励磁能量(激发块键)的计算,并且仅为H执行1个冻结和解冻循环2 O and NH3 in COSMO (water). 此处不再重复片段计算的输入。

$ADFBIN/adf << EOR
Title FT cycles for H2O-NH3
ATOMS
   H        0.0201   0.6299   0.0000  f=frag1
   O       -0.0370   1.6130   0.0000  f=frag1
   H        0.8936   1.9007   0.0000  f=frag1
   N       -0.0370  -1.4327   0.0000  f=frag2
   H        0.8110  -2.0086   0.0000  f=frag2
   H       -0.5850  -1.6987   0.8244  f=frag2
   H       -0.5850  -1.6987  -0.8244  f=frag2
END
SYMMETRY NOSYM
FRAGMENTS
  frag1  t21.iso.rho1
  frag2  t21.iso.rho2 type=FDE &
     FDEOPTIONS RELAX
  SubEnd
END
XC
  GGA BP86
END
NumericalQuality Good
EXACTDENSITY
SOLVATION
  CHARGED LoCOSMO 3.0
END
EXCITATIONS
END
FDE
  PW91k
  RELAXCYCLES 1
END
EOR