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中科院苦行僧

木虫 (小有名气)

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注册: 2011-11-20
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专业: 理论和计算化学

[求助] 初学TD-DFT计算一直出错，求解

最近刚开始学者做TDDFT的计算，算了很多还一直出错，很急，各位大神，给小子支支招：

TD-B3LYP

我是在基态B3LYP构型的基础上做TD计算的:输入文件：

%nprocshared=8
%mem=4000MW
%chk=TDb3lypoptb.chk
#p b3lyp/6-311++g(d,p) td(nstate=6,singlets,root=1) pop=full opt freq

结果：
         (ROBERT BURNS 'TO A LOUSE')
Leave Link 9999 at Mon Oct 28 18:40:57 2013, MaxMem= 4194304000 cpu:    1.0
Job cpu time:  0 days  2 hours 48 minutes  4.3 seconds.
File lengths (MBytes):  RWF= 107 Int=    0 D2E=    0 Chk=    17 Scr=    1
Normal termination of Gaussian 09 at Mon Oct 28 18:40:57 2013.
(Enter /public/grid_app//g09/l1.exe)
Link1:  Proceeding to internal job step number  2.
----------------------------------------------------------------------
#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RTD-B3LYP(FC)/6-311++G
(d,p) Freq
----------------------------------------------------------------------
QPErr --- A syntax error was detected in the input line.
Check SCRF=Check GenChk RTD-B3LYP(FC)/6-
                     '
Last state="GCL"
TCursr= 1046 LCursr= 48
Error termination via Lnk1e in /public/grid_app//g09/l1.exe at Mon Oct 28 18:40:57 2013.
Job cpu time:  0 days  0 hours  0 minutes  0.4 seconds.
File lengths (MBytes):  RWF= 107 Int=    0 D2E=    0 Chk=    17 Scr=    1

log文件件附件1

TD-mPW1PW91

同样在基态mPWpw91的构型上优化S1太的构型

输入文件：

%nprocshared=8
%mem=4000MW
%chk=TDmPW1PW91OPtd.chk
#p mpw1pw91/6-311++g(d,p) td(nstate=6,singlets,root=1) pop=full opt freq

错误：

BE LIKE A POSTAGE STAMP.  STICK TO ONE THING UNTIL
YOU GET THERE -- JOSH BILLINGS
Leave Link 9999 at Mon Oct 28 18:22:01 2013, MaxMem= 4194304000 cpu:    0.8
Job cpu time:  0 days 15 hours 20 minutes  3.7 seconds.
File lengths (MBytes):  RWF= 139 Int=    0 D2E=    0 Chk=    17 Scr=    1
Normal termination of Gaussian 09 at Mon Oct 28 18:22:01 2013.
(Enter /public/grid_app//g09/l1.exe)
Link1:  Proceeding to internal job step number  2.
----------------------------------------------------------------------
#P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RTD-mPW1PW91(FC)/6-311
++G(d,p) Freq
----------------------------------------------------------------------
QPErr --- A syntax error was detected in the input line.
Check SCRF=Check GenChk RTD-mPW1PW91(FC)
                     '
Last state="GCL"
TCursr= 1046 LCursr= 48
Error termination via Lnk1e in /public/grid_app//g09/l1.exe at Mon Oct 28 18:22:01 2013.
Job cpu time:  0 days  0 hours  0 minutes  0.3 seconds.
File lengths (MBytes):  RWF= 139 Int=    0 D2E=    0 Chk=    17 Scr=    1
log文件件附件2

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