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这是我的输入文件
%chk=test.chk
%mem=2000MB
%nprocs=2
#p b3lyp/6-31g* td(direct,50-50,nstates=10,root=1)
test
0 1
N 1.90437600 -0.13917600 -0.93457000
C 1.38502800 -1.42638600 -0.65539200
C 2.46728700 -2.26215100 -0.26896700
C 0.09119300 -1.95592400 -0.74861000
C 2.24371700 -3.59692700 0.08196500
C -0.10604900 -3.29063300 -0.39260700
H -0.74462200 -1.40053900 -1.14851300
C 0.95078400 -4.10585200 0.03395800
H 3.07690400 -4.22811100 0.37855000
H -1.10698900 -3.70496600 -0.47181500
H 0.76218200 -5.14078800 0.30236900
C 3.30371700 -0.18755800 -0.78923700
C 3.68019200 -1.47999900 -0.36426500
C 4.26038100 0.80726300 -1.01505100
C 5.02789300 -1.78860000 -0.16334800
C 5.59803700 0.48842600 -0.79605100
H 3.99637700 1.80781500 -1.33899100
C 5.98810600 -0.79768000 -0.37385100
H 5.33644000 -2.78469400 0.13791200
H 6.36103400 1.24566200 -0.94356700
N 7.36375600 -1.08180800 -0.16268900
C 7.93139800 -1.53910400 1.03255500
C 7.32225500 -1.79290500 2.26433400
C 9.32804100 -1.70167500 0.84618300
C 8.13232800 -2.23018400 3.31041700
H 6.25582400 -1.64987300 2.40554800
C 10.11850000 -2.14274000 1.91388900
C 9.51611400 -2.40793800 3.14037500
H 7.68170800 -2.43505900 4.27783700
H 11.19005000 -2.27278600 1.78647100
H 10.11942800 -2.75225300 3.97546700
C 8.38257300 -0.95160400 -1.11441300
C 9.61550200 -1.32778300 -0.52321900
C 8.30078900 -0.55919000 -2.45308000
C 10.78648900 -1.28972600 -1.28938400
C 9.48120800 -0.53034500 -3.19284400
H 7.35141800 -0.29144500 -2.90533400
C 10.71389400 -0.88783300 -2.61990800
H 11.73937000 -1.57449500 -0.85083800
H 9.44385300 -0.22745400 -4.23571700
H 11.61609500 -0.85327600 -3.22382400
N -2.45468300 1.37577700 -0.71783800
C -2.92081200 2.37588100 -1.61168800
C -4.30908300 2.18905200 -1.79520100
C -2.22952200 3.40176300 -2.25731600
C -5.01942100 3.04340800 -2.64562700
C -2.95814500 4.23905300 -3.09947700
H -1.16915900 3.56617100 -2.10990100
C -4.33701500 4.06523600 -3.29614400
H -6.08726500 2.90816100 -2.79290100
H -2.44097800 5.04697400 -3.60828100
H -4.87366700 4.73726300 -3.95906200
C -3.55038800 0.57559200 -0.33381800
C -4.70844200 1.05437800 -0.98653600
C -3.60271100 -0.51594300 0.53342900
C -5.93339800 0.41401900 -0.78639200
C -4.83587900 -1.13210100 0.73623500
H -2.72911200 -0.88103400 1.06483100
C -5.99551500 -0.67936800 0.07985500
H -6.83053500 0.74925200 -1.29705000
H -4.91445000 -1.96843700 1.42304400
N -7.23463100 -1.33670900 0.31065500
C -8.39075700 -0.74566800 0.83335900
C -8.59885400 0.56830400 1.26096700
C -9.41254200 -1.72610400 0.91460000
C -9.85803400 0.89492700 1.76010600
H -7.80741200 1.30916000 1.21127400
C -10.66875000 -1.37038400 1.41978300
C -10.88617500 -0.06056000 1.83725000
H -10.04520900 1.91060300 2.09800300
H -11.46284500 -2.10952500 1.48748000
H -11.85745500 0.22725000 2.22937200
C -7.50479900 -2.68526300 0.05445800
C -8.84740300 -2.96359300 0.41773000
C -6.67475000 -3.66679300 -0.49361200
C -9.35377500 -4.25678500 0.24217600
C -7.20446100 -4.94490700 -0.65854800
H -5.65494800 -3.44100300 -0.78823000
C -8.52861500 -5.24216200 -0.29238200
H -10.38019100 -4.48631000 0.51647000
H -6.57922400 -5.72557100 -1.08353000
H -8.91080600 -6.24919200 -0.43305600
C 1.27148000 1.13400300 -1.24900100
N 1.58377400 2.10844700 -0.18412900
C -1.13149200 1.13111000 -0.28076700
C 0.79459000 1.87339500 1.04125800
N -0.63439500 2.08110200 0.73479700
N -0.18127100 1.09494000 -1.45193600
C 1.30048600 2.61692200 2.26182600
C 0.45027900 2.83363800 3.35395100
C 2.64626800 2.99286000 2.35149100
C 0.93625200 3.44457100 4.50887200
H -0.59024400 2.53047200 3.30697000
C 3.12669200 3.60378100 3.50971900
H 3.32380000 2.80189700 1.52642200
C 2.27349500 3.83526000 4.58855800
H 0.26485400 3.61672400 5.34496400
H 4.17072000 3.89794200 3.56442500
H 2.64891000 4.31490900 5.48800300
H 1.70939200 1.52283700 -2.17292000
C -0.60774800 0.57867900 -2.61753500
N -0.93667400 0.14469600 -3.64891900
H -1.11186700 0.15314500 0.20477600
C -1.16575800 3.31732900 0.82181800
N -1.65203300 4.36548400 0.97522700
H 0.89280200 0.79517700 1.21693900
C 1.76299400 3.37668400 -0.61428900
N 1.99460900 4.43816300 -1.03759200
出现的错误：
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
80 initial guesses have been made.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 80 dimension of matrix: 292576
Iteration 1 Dimension 80 NMult 80
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 2 NPass= 3 NMax= 27.
CISAX will form 27 AO SS matrices at one time.
NMat= 27 NSing= 27.
FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0
NMat0= 27 NMatS0= 27 NMatT0= 0 NMatD0= 27 NMtDS0= 0 NMtDT0= 0
I1Cent= 0 NGrid= 0.
Symmetry not used in FoFCou.
FMM levels: 10 Number of levels for PrismC: 9
之前也查过了，很多小木虫帖子也写了些，但是不太明白。
谢谢指点。
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发表于 Post on 2014-12-21 14:40:26
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发表于 Post on 2014-12-21 21:33:06
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