24小时热门版块排行榜

返回列表

小范范1989

木虫 (著名写手)

应助: 123 (高中生)
金币: 3821.3
散金: 968
红花: 243
帖子: 1979
在线: 452.8小时
虫号: 2013403
注册: 2012-09-19
性别: GG
专业: 原子和分子物理

[交流] 优化最低单重激发态的问题。求指点，谢谢

我想优化一个分子的最低的单重激发态（s1）。可是之前一直出错，我按照小木虫的方法，改了又改，最后改为这个样子：
%chk=test.chk
%mem=2GB
%nprocs=2
#p b3lyp/6-31* opt=(MaxStep=10) td(nstates=20,singlets,root=1,direct)

test

0 1
N                1.55801000 0.19783500 -0.79778700
C                1.09085500 -0.95453600 -1.48926800
C                2.14146600 -1.89758300 -1.54718200
C                -0.13547400 -1.20956500 -2.10922100
C                1.96005300 -3.11900500 -2.20189300
C                -0.29383200 -2.43297000 -2.76144400
H                -0.93851000 -0.48827500 -2.08290200
C                0.73480500 -3.38468600 -2.80530000
H                2.76816500 -3.84409000 -2.24412800
H                -1.24268900 -2.64671400 -3.24553600
H                0.57598500 -4.32904400 -3.31775300
C                2.91098200 -0.02957900 -0.42877300
C                3.28317400 -1.31981800 -0.86855200
C                3.80912200 0.76445800 0.28976200
C                4.56577900 -1.81169900 -0.62113500
C                5.07772100 0.25068300 0.55024800
H                3.52875800 1.74610100 0.64106500
C                5.46639400 -1.02152900 0.09432700
H                4.86795100 -2.79098000 -0.97871700
H                5.78546900 0.83977400 1.12474000
N                6.77652800 -1.50194300 0.36872300
C                7.09016500 -2.67069400 1.07091700
C                6.23700900 -3.59590700 1.67864000
C                8.50085700 -2.80797700 1.13125400
C                6.81796600 -4.67657600 2.33876200
H                5.15924900 -3.47471800 1.64372200
C                9.05797400 -3.90425200 1.80026000
C                8.21348600 -4.83498100 2.39845300
H                6.17561000 -5.40978800 2.81912700
H                10.13699700 -4.02387100 1.85459300
H                8.63441200 -5.69019000 2.91950900
C                7.97087100 -0.88859700 -0.02360000
C                9.06288300 -1.67135500 0.43174600
C                8.16547900 0.27864700 -0.76728100
C                10.37051300 -1.26074600 0.14668800
C                9.47697300 0.66358200 -1.03746200
H                7.32484700 0.86287800 -1.12729300
C                10.57134800 -0.09345900 -0.58432100
H                11.21783100 -1.84924100 0.48917200
H                9.65431200 1.56770500 -1.61379300
H                11.58166800 0.23515700 -0.81090400
N                -2.55641900 2.32855900 -0.26326800
C                -3.42883500 3.44706600 -0.38544900
C                -4.76162300 2.98194900 -0.32696600
C                -3.15131100 4.80142100 -0.59116600
C                -5.82906700 3.87532000 -0.45313900
C                -4.23135300 5.67532000 -0.71903600
H                -2.13454800 5.16054900 -0.64388100
C                -5.55765000 5.22600800 -0.64650900
H                -6.85349000 3.51602800 -0.40731800
H                -4.03200800 6.73156400 -0.87760100
H                -6.37476700 5.93460900 -0.74628000
C                -3.35493400 1.16232600 -0.12002300
C                -4.71484800 1.54563700 -0.14680100
C                -2.99653200 -0.17343800 0.08151700
C                -5.72436600 0.59161300 -0.00999600
C                -4.01474100 -1.11138900 0.24100400
H                -1.96166900 -0.47837200 0.12066700
C                -5.37090800 -0.74424100 0.18637900
H                -6.77120000 0.87467600 -0.05641100
H                -3.75864900 -2.15063800 0.42022900
N                -6.37935000 -1.73479600 0.33913900
C                -7.38466400 -1.73785500 1.31249000
C                -7.61842300 -0.83011800 2.34927200
C                -8.19592300 -2.88785300 1.13403200
C                -8.69232500 -1.08128000 3.20060900
H                -6.98296700 0.03787100 2.49181800
C                -9.26907000 -3.11553900 2.00375300
C                -9.51407800 -2.20910200 3.03114700
H                -8.89454500 -0.38973500 4.01413800
H                -9.89981600 -3.99207700 1.87952400
H             -10.34469100 -2.37484000 3.71134500
C                -6.53796100 -2.87039300 -0.46240500
C                -7.65621500 -3.61006700 0.00098000
C                -5.79682900 -3.28175900 -1.57363500
C                -8.02063400 -4.79134200 -0.65598700
C                -6.18147500 -4.46053100 -2.20889500
H                -4.95267300 -2.70215500 -1.93274800
C                -7.27937400 -5.21257600 -1.75613800
H                -8.87461900 -5.36941200 -0.31232400
H                -5.62027900 -4.80213500 -3.07456500
H                -7.55221400 -6.12831000 -2.27291200
C                0.82103500 1.34159800 -0.51709200
N                1.50364400 2.46061200 -0.24555500
C                -1.16827400 2.37425700 -0.26916100
C                0.75010800 3.54085400 0.00784400
N                -0.59074100 3.54989300 0.00636300
N                -0.51378500 1.23801500 -0.54255000
C                1.44719900 4.81142600 0.31212900
C                0.73549500 5.90261600 0.83597200
C                2.82654500 4.93691700 0.08122700
C                1.39394300 7.09483500 1.12646300
H                -0.32736100 5.79748000 1.02334600
C                3.47941300 6.13339700 0.36668100
H                3.37019300 4.09575100 -0.33439200
C                2.76602500 7.21398000 0.89143400
H                0.83724800 7.93152700 1.53929200
H                4.54549500 6.22437200 0.17810500
H                3.27775700 8.14584400 1.11664600
但是还是出错：实在是不知道怎么办了，而且，话费的时间太长了，都快2个月，我看我老师优化的，没有这么长时间啊。怎么解决，谢谢

Iteration    2 Dimension 80 NMult 80
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  2 NPass= 2 NMax= 20.
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20.
NMat= 20 NSing= 20.
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  2 NPass= 2 NMax= 20.
CISAX will form 20 AO SS matrices at one time.
NMat= 20 NSing= 20.
NMat= 20 NSing= 20.
New state    1 was old state    2
Root    1 not converged, maximum delta is 0.469799013991042
New state    2 was old state    1
Root    2 not converged, maximum delta is 0.644540430041510
No map to state    3
You need to solve for more vectors in order to follow this state.
Error termination via Lnk1e in /home/software/g09/l914.exe at Tue Dec 16 10:37:13 2014.

回复此楼