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EOMCCSDË㼤·¢Ì¬£¬ÄÜÁ¿ÎªÊ²Ã´ÊǸºÖµ£¿£¿£¿£¿ ²¿·ÖÊä³ö½á¹û£º 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 ÊäÈ룺 %mem=20GB %NProcShared=8 #P EOMCCSD(maxcyc=300,root=1,50-50,Nstates=4)/genecp scf(tight,maxcycl e=600) ¡£¡£¡£¡£¡£¡£ |
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2Â¥2011-06-12 12:02:28
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3Â¥2011-06-12 22:43:05
coolrainbow
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4Â¥2011-06-13 09:17:33
beefly
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ר¼Ò¾Ñé: +458 - QCÇ¿Ìû: 12
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- ×¢²á: 2007-06-21
- ÐÔ±ð: GG
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5Â¥2011-06-13 11:51:58














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