GAMESS能量分解输出文件求助 - 计算化学公社

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      RESULTS OF KITAURA-MOROKUMA ANALYSIS
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                                       HARTREE KCAL/MOLE
ELECTROSTATIC ENERGY          ES= -0.022336    -14.02
EXCHANGE REPULSION ENERGY       EX= 0.014308    8.98
POLARIZATION ENERGY             PL= -0.001786    -1.12
CHARGE TRANSFER ENERGY          CT= -0.003780    -2.37
HIGH ORDER COUPLING ENERGY    MIX= -0.000687    -0.43
TOTAL INTERACTION ENERGY, DELTA-E= -0.014282    -8.96

DECOMPOSITION OF CT
CHARGE TRANSFER ENERGY, MON=  1  CT= -0.000494    -0.31
CHARGE TRANSFER ENERGY, MON=  2  CT= -0.003286    -2.06