示例:Camy-B3Lyp励磁福彩3d字迷:H2O

Download CAMY-B3LYP_TDDFT_H2O.run

用于计算水的激发福彩3d字迷的典型功能CAM-B3LYP的范围示例。 请注意,Camy-B3Lyp与CAM-B3LYP不同。

$ADFBIN/adf <<eor

ATOMS
 O     0.000000    0.000000    0.000000
 H     0.000000    0.500000   -0.6
 H     0.000000   -0.500000   -0.6
END
XC
 HYBRID CAMB3LYP
 xcfun
 RANGESEP GAMMA=0.34
END
BeckeGrid
 Quality good
End
EXCITATIONS
 LOWEST 10
 ONLYSINGLET
END
Basis
 Type DZP
END
endinput
eor