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haiqin28金虫 (正式写手)
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[求助]
求助gamess输入文件，计算激发三重态的振 子强度f！！！
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本采用gaussian，优化了激发三重态，但输出文件中振 子强度f=0。通过本论坛知道采用gamess考虑自旋-轨道耦合后振 子强度f可不等于0，但我对gamess非常陌生。求助，帮忙书写gamess输入文件。该结构gaussian的输入文件中主要部分如下： %chk=cpd-pka2-1-t-f.chk #p opt=gdiis td=triplets b3lyp/6-311++g(d,p) scrf=(iefpcm,solvent=water) cpd-pka2-1-t-f -1 1 C -5.06833000 -0.27267900 0.90684500 C -4.06783100 -0.32675300 -0.22415900 C -4.06895100 0.56211300 -1.22183400 C -5.04785400 1.69846400 -1.33727800 gamess输入文件中最好能有个关键词的解释。不胜感激。 [ Last edited by haiqin28 on 2013-1-1 at 21:04 ] |
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haiqin28
金虫 (正式写手)
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输入文件 INPUT CARD> $contrl scftyp=RHF dfttyp=NONE CITYP=CIS ICHARG=0 MAXIT=200 INPUT CARD> RUNTYP=OPTIMIZE $end INPUT CARD> $system timlim=60000 MWORDS=2500 $end INPUT CARD> $CIS nstate=3 mult=3 iroot=1 DGAPRX=.FALSE. $end INPUT CARD> $guess guess=huckel $end INPUT CARD> $basis gbasis=N311 ngauss=6 npfunc=1 ndfunc=1 $end INPUT CARD> $IEFPCM solvnt=water $end INPUT CARD> $data 输出文件 --------------------------------------------------------------------- CIS TRANSITION DIPOLE MOMENTS AND EXPECTATION VALUES OF DIPOLE MOMENTS --------------------------------------------------------------------- GROUND STATE (SCF) DIPOLE= -30.539479 1.415579 -5.537629 DEBYE TRANSITION FROM THE GROUND STATE TO EXCITED STATE 1 IS OPTICALLY INACTIVE, STATE ENERGY = -1477.3134738532 MULT= 3 EXCITATION ENERGY = -1.0582E+14 [1/SEC] = -3529.91 [1/CM] = -0.44 [EV] TRANSITION FROM THE GROUND STATE TO EXCITED STATE 2 IS OPTICALLY INACTIVE, STATE ENERGY = -1477.1792615343 MULT= 3 EXCITATION ENERGY = 7.7725E+14 [1/SEC] = 25926.29 [1/CM] = 3.21 [EV] TRANSITION FROM THE GROUND STATE TO EXCITED STATE 3 IS OPTICALLY INACTIVE, STATE ENERGY = -1477.1606996485 MULT= 3 EXCITATION ENERGY = 8.9938E+14 [1/SEC] = 30000.15 [1/CM] = 3.72 [EV] —————————————————————————————————————————————————— “OPTICALLY INACTIVE”是否能说明这种化合物没有磷光？ |
2楼2013-01-22 11:26:10
