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[Gaussian] Gaussian03和Gaussian09溶剂化效应计算求救

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发表于 2012-9-19 10:52:00 | 显示全部楼层 |阅读模式
Gaussian 03的计算为下:
%nproc=8
# B3LYP/gen pseudo(cards)SCRF(solvent=CH2Cl2,PCM,read)  scf(maxcyc=512,direct)
guess from the singlet point calculation of triplet with right CI, to do a optmizaiton
1 1
RADII=UAHF
SCFVAC
得到的结果为:
SCF Done:E(RBHF-LYP) =-953.185108842 A.U. after  3 cycles
     Convg=  0.2916D-04     -V/T =2.0643
     S**2 = 0.0000
--------------------------------------------------------------------
Variational PCM results
=======================
        (a.u.) =  -953.129972
        (a.u.) =  -953.184727
        (a.u.) =  -953.185053
        (a.u.) =  -953.129455
        (a.u.) =  -953.185109
Total free energy in solution:
with all non electrostatic terms    (a.u.) =  -953.182411     得到的 Total free energy in solution:
--------------------------------------------------------------------
(Unpolarized solute)-Solvent     (kcal/mol) = -34.36
(Polarized solute)-Solvent     (kcal/mol) = -34.92
Solute polarization        (kcal/mol) =   0.32
Total electrostatic        (kcal/mol) = -34.60
--------------------------------------------------------------------
Cavitation energy        (kcal/mol) =  22.61
Dispersion energy        (kcal/mol) = -26.33
Repulsion energy         (kcal/mol) =   5.41
Total non electrostatic      (kcal/mol) =   1.69
DeltaG (solv)          (kcal/mol) = -32.91------------得到了deltaG
下为Gaussian09的输入:
# B3LYP/gen pseudo(cards)SCRF(solvent=CH2Cl2,PCM,read)  scf(maxcyc=512,direct)
得到的结果为:
SCF Done:E(RB3LYP) =-953.236000416 A.U. after 15 cycles ----问题是:E(RB3LYP) =-953.236000416这个值怎么和Gaussian03得到的没有可   Convg=  0.5934D-08     -V/T =2.0645             比性呢?  
谢谢!
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