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【求助】为什么激发态运算没有能量值显示？
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用cis方法算激发态： #rcis=Triplets b3lyp/6-31g(d) geom=connectivity 看辅导材料计算结果应该有“Total Energy，E(Cis) = -77.8969983928”这类东西显示激发态能量的，为什么我的输出是： Excitation energies and oscillator strengths: CIS wavefunction symmetry could not be determined. Excited State 1: Triplet-?Sym 2.5382 eV 488.47 nm f=0.0000 90 -> 97 0.10467 93 -> 96 -0.22441 94 -> 99 -0.10891 95 -> 96 0.70648 95 -> 98 0.17071 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. CIS wavefunction symmetry could not be determined. Excited State 2: Triplet-?Sym 3.4680 eV 357.51 nm f=0.0000 88 -> 96 0.15458 90 -> 97 -0.20218 93 -> 96 0.53494 94 -> 96 -0.17102 94 -> 99 -0.16486 95 -> 97 0.14940 95 -> 98 0.33761 95 ->100 -0.15819 CIS wavefunction symmetry could not be determined. Excited State 3: Triplet-?Sym 3.5504 eV 349.20 nm f=0.0000 93 -> 96 0.14254 94 -> 96 0.66525 94 -> 98 0.20969 怎么没有能量值呢？搜索全部输出也没有找到E(Cis)在哪里....  |
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2楼2009-04-22 08:39:36
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o....但遍寻我的输出文件也看不到激发态能量啊.....应该是E(Cis)显示的~： Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1163.65195590 A.U. after 17 cycles Convg = 0.3231D-08 -V/T = 2.0012 S**2 = 0.0000 NROrb= 414 NOA= 69 NOB= 69 NVA= 345 NVB= 345 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 12 initial guesses have been made. Iteration 1 Dimension 12 New state 3 was old state 2 Iteration 2 Dimension 18 New state 2 was old state 3 New state 3 was old state 2 Iteration 3 Dimension 24 Iteration 4 Dimension 30 Iteration 5 Dimension 36 Iteration 6 Dimension 42 Iteration 7 Dimension 48 Iteration 8 Dimension 54 Iteration 9 Dimension 60 Iteration 10 Dimension 64 Iteration 11 Dimension 66 *********************************************************************** Excited states from *********************************************************************** Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 2.0627 0.4624 -0.1690 0.5620 2 -0.2582 -0.2738 -0.2059 0.0258 3 0.1938 -0.0863 0.0677 0.0071 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 -0.3834 -0.0856 0.0349 0.5531 2 0.0566 0.0578 0.0429 0.0266 3 -0.0412 0.0204 -0.0181 0.0076 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 0.1083 -0.0160 3.1659 2 0.2434 0.0495 -0.4484 3 -0.1451 -0.0981 0.1524 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: CIS wavefunction symmetry could not be determined. Excited State 1: Singlet-?Sym 5.1013 eV 243.04 nm f=0.5620 92 -> 97 -0.13352 93 -> 96 0.25945 93 -> 98 0.15762 94 -> 99 -0.10427 95 -> 96 0.56681 95 -> 98 -0.15990 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. CIS wavefunction symmetry could not be determined. Excited State 2: Singlet-?Sym 5.7214 eV 216.70 nm f=0.0258 92 -> 96 0.34020 92 -> 98 0.18989 93 -> 97 0.22295 93 -> 99 -0.17470 94 -> 96 0.34596 94 -> 98 -0.26343 95 -> 97 0.29218 95 -> 99 0.22482 CIS wavefunction symmetry could not be determined. Excited State 3: Singlet-?Sym 5.8217 eV 212.97 nm f=0.0071 92 -> 96 0.40117 92 -> 98 0.11443 93 -> 97 0.27311 93 -> 98 -0.12634 94 -> 96 -0.23413 94 -> 97 0.16458 94 -> 98 0.31048 94 ->100 0.10093 95 -> 97 0.10961 95 -> 99 -0.31160 |
3楼2009-04-22 12:45:26
4楼2009-04-22 13:06:17
5楼2009-04-22 13:24:30
