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刘志凌

木虫 (小有名气)

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在线: 443.5小时
虫号: 484618
注册: 2007-12-27
专业: 物理化学

[求助] EOMCCSD算激发态，能量为负值

EOMCCSD算激发态，能量为什么是负值？？？？
部分输出结果：
Excitation energies and oscillator strengths:

----------------------------------------------
Excited State 1:    ?-B1G -0.8781 eV -1411.99 nm  f=-0.0000
Right Eigenvector
Beta  Singles Amplitudes
   I SymI A SymA Value
   8    1 20    2 -0.435558
   8    1 25    2 0.470537
   8    1 42    2 0.166284
   9    1 20    2 0.486067
   9    1 25    2 -0.505780
   9    1 42    2 -0.160251
Left  Eigenvector
Beta  Singles Amplitudes
   I SymI A SymA Value
   8    1 20    2 -0.425963
   8    1 25    2 0.459632
   8    1 42    2 0.161824
   9    1 20    2 0.491642
   9    1 25    2 -0.510968
   9    1 42    2 -0.160652
Total Energy, E(EOM-CCSD) =  -198.159381604

----------------------------------------------
Excited State 2:    ?-B3G -0.1147 eV -10813.36 nm  f=0.0000
Right Eigenvector
Beta  Singles Amplitudes
   I SymI A SymA Value
   7    3 20    2 -0.648717
   7    3 25    2 0.699469
   7    3 42    2 0.245475
Left  Eigenvector
Beta  Singles Amplitudes
   I SymI A SymA Value
   7    3 20    2 -0.647863
   7    3 25    2 0.698324
   7    3 42    2 0.244545

----------------------------------------------
Excited State 3:    ?-B2G -0.1147 eV -10813.36 nm  f=0.0000
Right Eigenvector
Beta  Singles Amplitudes
   I SymI A SymA Value
   6    4 20    2 0.648717
   6    4 25    2 -0.699469
   6    4 42    2 -0.245475
Left  Eigenvector
Beta  Singles Amplitudes
   I SymI A SymA Value
   6    4 20    2 0.647863
   6    4 25    2 -0.698324
   6    4 42    2 -0.244545

----------------------------------------------
Excited State 4:    ?-B1G 0.0087 eV 141761.73 nm  f=0.0000
Right Eigenvector
Beta  Singles Amplitudes
   I SymI A SymA Value
   5    1 20    2 0.642877
   5    1 25    2 -0.702657
   5    1 42    2 -0.257430
Left  Eigenvector
Beta  Singles Amplitudes
   I SymI A SymA Value
   5    1 20    2 0.641932
   5    1 25    2 -0.701454
   5    1 42    2 -0.256534
Ground to excited state transition densities written to RWF  633
SavETr:  write IOETrn= 770 NScale= 10 NData=  16 NLR=2 LETran=    146.

S**2, projected HF & approx projected MPn energies after annihilation of
unwanted spin states (see manual for definitions):

spins    (S**2,0) (S**2,1) PUHF       PMP2       PMP3       PMP4
annihilated
s+1       0.75000  0.75000 -197.308031 -198.175461 -198.089337
s+1,s+2    0.75000  0.75000 -197.308028 -198.175459 -198.089335
s+1 to s+3  0.75000  0.75000 -197.308028 -198.175459 -198.089335
s+1 to s+4  0.75000  0.75000 -197.308028 -198.175459 -198.089335
s+1 to s+5  0.75000  0.75000 -197.308028
s+1 to s+6  0.75000  0.75000 -197.308028

输入：
%mem=20GB
%NProcShared=8
#P EOMCCSD(maxcyc=300,root=1,50-50,Nstates=4)/genecp scf(tight,maxcycl
e=600)

。。。。。。

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