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[交流]
【求助】用TD做激发能似乎进入死循环了
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命令行如下： #p PBE1PBE/6-31+G(d) TD(singlet, NStates=6) scfcon=7 test 正常的情况下，类似分子只需约十几个小时就可计算完，但现在一个分子算了十几天了还处在不断的循环中，不知是什么原因，现将部分循环内容贴至下面，还望大侠们多多指点 Iteration 11 Dimension 144 NMult 2640 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 12. CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 12. PrismC: NFx= 2048 NFxT= 12 NFxU= 12. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 12. CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 12. PrismC: NFx= 2048 NFxT= 12 NFxU= 12. New state 1 was old state 3 Root 1 not converged, maximum delta is 0.516669365043637 New state 2 was old state 1 Root 2 not converged, maximum delta is 0.197406735008100 New state 3 was old state 6 Root 3 not converged, maximum delta is 0.136594616961202 New state 4 was old state 3 Root 4 not converged, maximum delta is 0.113178240838583 New state 5 was old state 4 Root 5 not converged, maximum delta is 0.131739810272319 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.183663207407156 Excitation Energies [eV] at current iteration: Root 1 : 1.520261072481056 Change is -1.217243276404173 Root 2 : 2.360011931923294 Change is 0.435827506597912 Root 3 : 2.677578443751468 Change is -0.826738085163761 Root 4 : 2.829977037376423 Change is 0.092472688491195 Root 5 : 2.950892467024729 Change is 0.037604877077249 Root 6 : 3.230262796012697 Change is 0.015591024266489 Iteration 12 Dimension 156 NMult 2652 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 12. CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 12. PrismC: NFx= 2048 NFxT= 12 NFxU= 12. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 12. CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 12. PrismC: NFx= 2048 NFxT= 12 NFxU= 12. |
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5楼2009-03-03 19:01:11
回禀各位大侠
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以前是此一步骤不收敛，加scfcon＝7后收敛了，未知我上述的死循环跟scfcon有关么？？ Cycle 25 Pass 1 IDiag 1: RMSU= 3.90D-06 CP: 1.00D+00 7.73D-01 1.27D+00 1.02D+00 9.26D-01 PrismC: NFx= 2048 NFxT= 12 NFxU= 12. E= -1604.57320979898 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -1604.57320980467 IErMin=14 ErrMin= 1.17D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 1.83D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-05-0.161D-04-0.188D-04-0.269D-03-0.268D-03-0.396D-03 Coeff-Com: 0.249D-02 0.129D-01 0.314D-01 0.471D-01 0.394D+00-0.422D+00 Coeff-Com: 0.282D+00 0.131D+00-0.315D+00 0.393D+00 0.464D+00-0.155D+00 Coeff-Com: 0.655D-01 0.707D-01 Coeff: -0.269D-05-0.161D-04-0.188D-04-0.269D-03-0.268D-03-0.396D-03 Coeff: 0.249D-02 0.129D-01 0.314D-01 0.471D-01 0.394D+00-0.422D+00 Coeff: 0.282D+00 0.131D+00-0.315D+00 0.393D+00 0.464D+00-0.155D+00 Coeff: 0.655D-01 0.707D-01 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=5.45D-08 MaxDP=2.78D-06 DE=-4.07D-10 OVMax= 5.03D-09 SCF Done: E(RPBE+HF-PBE) = -1604.57320980 A.U. after 25 cycles Convg = 0.5448D-07 -V/T = 2.0093 S**2 = 0.0000 KE= 1.589755105497D+03 PE=-1.030287435286D+04 EE= 3.823560461715D+03 Leave Link 502 at Mon Feb 16 17:26:03 2009, MaxMem= 196608000 cpu: 13445.0 (Enter C:\G03W\l801.exe) ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 6.63D-05 Largest core mixing into a valence orbital is 1.16D-05 Range of M.O.s used for correlation: 37 726 NBasis= 736 NAE= 127 NBE= 127 NFC= 36 NFV= 0 NROrb= 690 NOA= 91 NOB= 91 NVA= 599 NVB= 599 |
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