Gaussian 09 优化配合物不收敛求助
各给大神,小弟以往没算过配合物。现如今出现一个问题,求高手解决。
第一次优化,循环到129次停了,不收敛。后来加大循环次数再次优化,结果到129次又停了,不知道怎么回事。谢谢!输入文件及错误信息如下:
输入文件:
%mem=200mw
%chk=04
#p b3lyp/gen opt(maxcyc=500) freq SCRF=(PCM,read,Solvent=Methanol) pseudo=read
04
2 1
Br -4.42614000 3.54908500 7.60010300
Ni -0.93898900 6.99338700 13.06047500
O -0.57985700 6.10587100 11.46451300
O 0.86790800 7.34002000 13.03624300
O 1.23433600 5.37639500 9.72160500
O 0.71129800 4.04342300 8.19656000
N -2.77086000 6.71540200 12.99178100
N -1.24436900 7.84016700 14.67021900
N 5.11102000 8.96870500 14.34342400
N 0.46171400 4.75554800 9.14804600
C -1.43013100 5.53405800 10.66864400
C -0.98131300 4.84607300 9.49484900
C -1.87721000 4.26520800 8.59894100
H -1.55885300 3.83748000 7.83641800
C -3.22492100 4.32404900 8.83903500
C -3.72217300 4.94489500 9.97948400
H -4.63805100 4.96903500 10.13954700
C -2.82753600 5.53481300 10.88650800
C -3.43205500 6.12850200 12.03807200
H -4.35899300 6.09304600 12.11143400
C -3.46766900 7.26986400 14.11444500
C -4.84806900 7.26458300 14.29673900
H -5.40502100 6.82252200 13.69650300
C -5.37237200 7.92842900 15.38828000
H -6.29295100 7.94049900 15.51722000
C -4.54418700 8.58095900 16.29530400
H -4.91515700 9.02980900 17.02225600
C -3.17194400 8.56436300 16.12634800
H -2.62156700 8.99510800 16.73992300
C -2.60138900 7.89297300 15.01480000
C -0.32480100 8.37350700 15.45497300
H -0.60876400 8.72202600 16.26862600
C 1.03338600 8.45724200 15.16152400
C 1.91853100 9.11354400 16.06854800
H 1.56949700 9.44471200 16.86441700
C 3.21504300 9.27497900 15.83067600
H 3.75138000 9.69667200 16.46203600
C 3.79616600 8.80274400 14.60352700
C 2.92387900 8.13738900 13.71428800
H 3.27968700 7.80244900 12.92286500
C 1.59325000 7.95634000 13.94326700
C 5.73514000 8.40292700 13.15851300
H 5.31365900 7.55124400 12.96288100
H 6.66982100 8.23168500 13.35192300
C 5.64484200 9.28101400 11.93358700
H 4.72973000 9.34513600 11.65125300
H 6.17049900 8.89854900 11.22664200
H 5.97747400 10.15683800 12.14255800
C 5.98038800 9.75475800 15.21932500
H 5.46740400 10.47970800 15.61059000
H 6.69417300 10.14476800 14.69245000
C 6.58021500 8.91514500 16.32642700
H 5.89408000 8.67600900 16.95556400
H 7.26283600 9.41906400 16.77549300
H 6.96365900 8.11853000 15.95294700
-C -H -O -N 0
6-31+G*
****
-Ni -Br 0
Lanl2dz
****
-Ni -Br 0
Lanl2dz
错误信息:
>>>>>>>>>> Convergence criterion not met.
SCF Done: E(RB3LYP) = -1628.96947841 A.U. after 129 cycles
Convg = 0.1027D-03 -V/T = 2.0502
KE= 1.551068550266D+03 PE=-1.110319892064D+04 EE= 4.244535918336D+03
Convergence failure -- run terminated.
Error termination via Lnk1e in E:\G09W\l502.exe at Wed Jul 26 03:53:42 2017.
Job cpu time: 0 days 17 hours 8 minutes 33.0 seconds.
File lengths (MBytes): RWF= 552 Int= 0 D2E= 0 Chk= 27 Scr= 1
为什么设置了500次,结果还是只到129次就死了。 返回小木虫查看更多
这是SCF不收敛,你设置的是opt循环次数,看你的收敛程度远远没有达到收敛标准,再加大循环也很难收敛,应该从你的初始结构的合理性入手,键长健角要合理,这样才好收敛
对啊,一般这种问题,很大程度上是初试猜测结构不合理!
opt(maxcyc=500)不管用。http://sobereva.com/331
帮助收敛方法http://sobereva.com/164
我当时也月到过,我是先用小基组优化之后,再用大基组,
测试一下机组
opt设置是优化的次数,你需要在scf里设置,加xqc就可以。