CCL:G: Gaussian 09 - Problems with TDDFT geometry optimization
- From: Jamin Krinsky <krinsky.jamin ~~ gmail.com>
- Subject: CCL:G: Gaussian 09 - Problems with TDDFT geometry
optimization
- Date: Wed, 24 Nov 2010 12:28:20 -0800
Sent to CCL by: Jamin Krinsky [krinsky.jamin#,#gmail.com]
Dear Ernst,
Nobody has replied to this so I'll give it an educated guess. It could
be something about specifying what is actually two-part job, the "opt
freq" keyword combination. Gaussian must do numerical frequencies for
TD jobs and maybe the keywords generated automatically for the second
(frequency) part are not compatible with that method. I would do the
two parts separately anytime the first part works and the second
doesn't. You already have the optimization part done, so make a copy
of the .chk file from that job with a new name (newfile.chk for
example below) and make a new input like this:
%nprocshared=8
%mem=4GB
%chk=newfile.chk
# freq td=(singlets,nstates=6,root=1) hf/6-31g(d,p) geom=checkpoint guess=read
frequency part of calc
0 1
{make sure to put a few blank lines here!!!}
You could also include the "read" option in the TD keyword to save
some time but I can't remember exactly how that ends up behaving in
these kinds of jobs.
Regards,
Jamin
On Mon, Nov 22, 2010 at 4:42 AM, Ernst Horkel
ehorkel++ioc.tuwien.ac.at <owner-chemistry|ccl.net> wrote:
>
> Sent to CCL by: "Ernst Horkel" [ehorkel=-=ioc.tuwien.ac.at]
> Dear all,
>
> I intend to simulate electronic spectra of organic compunds using TDDFT
level of theory. For this purpose I want to perform a geometry optimization of
the 1st excited state (of benzene as an example) and an vibrational analysis of
the minimum found. Unfortunately, the job fails and I have no idea why. IMHO the
first job (geometry optimization) succeeds, but the second one doesn't.
>
> I am using G09 on a 8 core Opteron machine (all 8 cores, 4 GB RAM)
>
> So this is the (partial) output:
>
> -----SNIP-------
>
> D24 -0.00016 0.00000 0.00000
0.00007 0.00007 -0.00009
> Item
Value Threshold Converged?
> Maximum Force 0.000048
0.000450 YES
> RMS Force
0.000017 0.000300 YES
> Maximum Displacement 0.000107 0.001800
YES
> RMS Displacement 0.000032
0.001200 YES
> Predicted change in Energy=-1.673574D-08
> Optimization completed.
> -- Stationary point found.
>
----------------------------
>
! Optimized Parameters !
>
! (Angstroms and Degrees) !
> --------------------------
--------------------------
> ! Name Definition
Value Derivative Info.
!
>
--------------------------------------------------------------------------------
> ! R1 R(1,2)
1.4138 -DE/DX = 0.0
!
>
> -----SNAP-----
>
> so this seems to tell me geometry optimization is OK;
>
> -----SNIP-------
>
> ZZZY= 0.0003 XXYY=
-89.8781 XXZZ=
-63.1837 YYZZ= -63.1836
> XXYZ= -0.0003 YYXZ=
-0.0010 ZZXY=
0.0000
> N-N= 2.014646440196D+02 E-N=-9.396066542997D+02 KE=
2.300858570874D+02
>
1\1\GINC-MASTER\FOpt\RTD-HF-FC\6-31G(d,p)\C6H6\HANMIK\22-Nov-2010\0\\#
> opt freq td=(singlets,nstates=6,root=1) hf/6-31g(d,p) geom=connectivi
> ty\\benzol-test
tddft\\0,1\C,6.5168316274,1.2693566194,0.001738384\C,7
>
.9306171845,1.2692925681,0.0021804376\C,8.637562195,2.4936128114,0.001
>
6217232\C,7.930730751,3.7180250171,0.0006395457\C,6.5169664187,3.71808
>
94956,0.0001753444\C,5.8100105637,2.4937526246,0.000783884\H,5.9799138
>
434,0.3394581721,0.0021016335\H,8.467444507,0.3393399532,0.0029641075\
>
H,9.7113385438,2.4935793196,0.0019875469\H,8.4676875942,4.6479015869,0
>
.0002526738\H,5.980104819,4.6480239866,-0.0007186233\H,4.7362355123,2.
>
4938321253,0.0004983426\\Version=AM64L-G09RevA.02\State=1-A\HF=-230.70
>
92354\RMSD=2.128e-09\RMSF=3.164e-05\Dipole=0.0000005,0.,-0.0000154\PG=
> C01 [X(C6H6)]\\_._
>
>
> The arm of the moral universe is long, but it bends toward justice.
> -- Martin Luther King, Jr.
> Job cpu time: 0 days 0 hours 12 minutes 2.7
seconds.
> File lengths (MBytes): RWF= 47 Int=
0 D2E= 0 Chk= 5 Scr=
1
> Normal termination of Gaussian 09 at Mon Nov 22 13:16:17 2010.
> Link1: Proceeding to internal job step number 2.
>
----------------------------------------------------------------------
> #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RTD-HF(FC)/6-31G(d,p)
> Freq
>
----------------------------------------------------------------------
> QPErr --- A syntax error was detected in the input line.
> Check SCRF=Check GenChk RTD-HF(FC)/6-31G
>
'
> Last state="GCL"
> TCursr= 1046 LCursr= 54
> Error termination via Lnk1e in /opt/g09/l1.exe at Mon Nov 22 13:16:17
2010.
> Job cpu time: 0 days 0 hours 0 minutes 0.2
seconds.
> File lengths (MBytes): RWF= 47 Int=
0 D2E= 0 Chk= 5 Scr=
1
>
> ------SNAP-------
>
> This are the last lines of the log file; This tells me there is a syntax
error, which I do not understand...
>
> Here is the (complete) input:
>
>
> %nprocshared=8
> %mem=4GB
> %chk=benzene_tddft.chk
> # opt freq td=(singlets,nstates=6,root=1) hf/6-31g(d,p) geom=connectivity
>
> benzol-test tddft
>
> 0 1
> C
6.52617188 1.28567244 0.00167800
> C
7.92133188 1.28567244 0.00167800
> C
8.61886988 2.49342344 0.00167800
> C
7.92121588 3.70193244 0.00047900
> C
6.52639088 3.70185444 0.00000000
> C
5.82878988 2.49364844 0.00099600
> H
5.97641288 0.33335544 0.00212800
> H
8.47083988 0.33315944 0.00299300
> H
9.71854988 2.49350344 0.00231200
> H
8.47141588 4.65407544 0.00042000
> H
5.97626888 4.65413544 -0.00095300
> H
4.72918588 2.49383144 0.00081600
>
> 1 2 1.5 6 1.5 7 1.0
> 2 3 1.5 8 1.0
> 3 4 1.5 9 1.0
> 4 5 1.5 10 1.0
> 5 6 1.5 11 1.0
> 6 12 1.0
> 7
> 8
> 9
> 10
> 11
> 12
>
> Btw, the input was generated using GaussView 5.0; so it should be OK?
>
> So my questions are:
>
> 1.) is it possible to perform the job in the way I intend to?
> 2.) is the input correct?
> 3.) what else can be wrong?
>
> Any ideas or hints are really welcome.
>
> Thank you in advance,
>
> Ernst Horkel,
>
> ehorkel_._ioc.tuwien.ac.at> http://www.ccl.net/cgi-bin/ccl/send_ccl_message>;
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