24小时热门版块排行榜

返回列表

小猪女魔头

铜虫 (初入文坛)

应助: 0 (幼儿园)
金币: 127.5
散金: 10
帖子: 8
在线: 25.1小时
虫号: 3044097
注册: 2014-03-12
性别: MM
专业: 理论和计算化学

[求助] H2O2固定一条O-H键长为2.6时优化收敛做TD时却报错L502，求各位高手给菜鸟指教已有1人参与

大家好，我是研一菜鸟，目前在用Gaussian做H2O2的基态优化，并在优化基础上直接做垂直激发求激发态的能量，目前在做O-H键为2.6和2.8A°时，固定键长优化结构能够Normal结束，但在此优化的结构下做TD却报错L502，下面是O-H键长为2.6时的in文件
%NprocShared=2
%chk=OH26TD.chk
%MEM=2512Mb
#p um062x/aug-cc-pvtz td(nstates=6,root=1) guess=read

OH26TD.chk

0 1
8    -0.478128000    -0.410353000    0.032446000
1    -2.492832000    1.232232000    -0.021250000
8       0.668675000    0.201719000    -0.125894000
1       0.968460000    0.436840000    0.768839000
报错信息是

Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.350D+00 0.650D+00
Coeff:    0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff:    0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff:    0.000D+00 0.000D+00 0.000D+00 0.350D+00 0.650D+00
Gap=    0.005 Goal= None Shift= 0.000
Gap=    0.015 Goal= None Shift= 0.000
RMSDP=3.91D-03 MaxDP=1.21D-01 DE=-4.24D-01 OVMax= 7.17D-01

>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UM062X) =  -151.036740609    A.U. after  129 cycles
         Convg  = 0.3906D-02          -V/T =  2.0111
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0031 S= 0.0031
<L.S>= 0.000000000000E+00
KE= 1.493786557046D+02 PE=-4.338360585124D+02 EE= 9.784689901140D+01
Annihilation of the first spin contaminant:
S**2 before annihilation    0.0031, after    0.0000
Convergence failure -- run terminated.
Error termination via Lnk1e in /usr/local/g09/l502.exe at Fri May 30 16:47:01 2014.
Job cpu time:  0 days  0 hours  8 minutes 48.3 seconds.
File lengths (MBytes):  RWF=    18 Int=    0 D2E=    0 Chk=    3 Scr=    1

出现这种情况后，我又在关键词上加了scf=(xqc)
但报错信息比上个还令我费解
报错信息是
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation    0.9782, after    0.0359
Leave Link  508 at Thu Jun  5 18:29:10 2014, MaxMem=  329252864 cpu: 6288.0
(Enter /usr/local/g09/l801.exe)
ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=       5 IDoV=-2
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Largest valence mixing into a core orbital is  1.01D-04
Largest core mixing into a valence orbital is  2.14D-05
Largest valence mixing into a core orbital is  9.28D-05
Largest core mixing into a valence orbital is  1.83D-05
Range of M.O.s used for correlation:    3 138
NBasis= 138 NAE=    9 NBE=    9 NFC=    2 NFV=    0
NROrb= 136 NOA=    7 NOB=    7 NVA= 129 NVB= 129

**** Warning!!: The largest alpha MO coefficient is  0.16246548D+02

**** Warning!!: The largest beta MO coefficient is  0.16316907D+02

**** Fatal Problem: The smallest beta delta epsilon is -0.78573468D-01

Error termination via Lnk1e in /usr/local/g09/l801.exe at Thu Jun  5 18:29:11 2014.
Job cpu time:  0 days  1 hours 49 minutes 36.9 seconds.
File lengths (MBytes):  RWF=    18 Int=    0 D2E=    0 Chk=    1 Scr=    1
求各位大神帮我分析一下原因，我真的是没有办法了，谢谢各位！

回复此楼