CCL:G: "gen" keyword for ONIOM
- From: "Marius Retegan"
<marius.s.retegan()gmail.com>
- Subject: CCL:G: "gen" keyword for ONIOM
- Date: Thu, 2 Aug 2007 00:45:26 +0200
Sent to CCL by: "Marius Retegan" [marius.s.retegan!^!gmail.com]
I think that warning that you are getting is self explanatory, you
have to define a basis set for your hydrogen atoms. For example if you
have cluster of Si and H, try using something like this at the end of
your input:
Si
6-31G*
****
H
3-21G*
****
I don't know believe that geom=connectivity has any connection with you error.
Marius
On 7/31/07, Gonzalo Jim nez-Os s gonzalo.jimenez]![unirioja.es
<owner-chemistry,+,ccl.net> wrote:
>
> Sent to CCL by: "Gonzalo Jim nez-Os s"
[gonzalo.jimenez-x-unirioja.es]
> Dear Nihan,
>
> I frequently get similar messages using ONIOM in G03, but I think that it
is not striclty related to the use of the "gen" keyword. Note that
employing the AM1 method generates a lot of warnings, what is a bit
disturbing...Nevertheless, the failure in the SCF step (over 129 cycles) is more
related with some inconsistency within the QM part. Try to add the keyword
"geom=connectivity" to the input and/or to prepare a better starting
structure in order to facilitate the generation of a more realiable initial
guess. I hope it helps,
>
> Regards,
>
> ========================================================
> Gonzalo Jimnez-Oss
> Complejo Cientfico Tecnolgico
> Departamento de Qumica. Universidad de La Rioja
> Grupo de Sntesis Qumica de la Rioja, U.A.-C.S.I.C.
> C/ Madre de Dios, 51. E-26006 Logroo (La Rioja). Spain
> Tfn. +34-941-299630 Fax +34-941-299621
> gonzalo.jimenez\a/unirioja.es
> http://www.unirioja.es/cu/gojimeo
> ========================================================
>
> ------------------------
> Sent to CCL by: "Nihan Aldis" [naldis ~~ gmail.com]
> Dear CCLers,
> When I use gen keyword in Oniom calculation on a Silicon cluster, I have
some problems. This is part of my input:
> RunGauss
> %chk=Si353Gen2
> %nproc=1
> %mem=1000MB
> p opt oniom(b3lyp/Gen:am1/sparse) gfinput iop(6/7=3)
>
> gen
>
> 0 1 0 1 0 1
> Si 0 1.724600 -4.250418 1.968610 H
> Si 0 3.751190 -3.034175 1.924736 L H 1
> Si 0 5.662891 -4.357333 1.929145 L
> Si 0 6.231758 -5.525771 3.838685 L
> Si 0 8.593935 -5.661679 3.806473 L
> Si 0 9.324290 -4.582704 5.732750 L
> Si 0 11.401024 -3.435620 5.647742 L
> Si 0 11.390783 -1.944169 3.792553 L
> Si 0 9.600614 -0.392726 3.864778 L
> Si 0 9.613309 0.972654 1.922365 L
> Si 0 9.567945 -0.388159 0.000714 L
> Si 0 9.613275 0.961448 -1.928825 L
> Si 0 9.600508 -0.415218 -3.863267 L
> Si 0 11.390636 -1.966275 -3.782136 L
> ......................
> ........................
> H 0 0.000606 14.105707 3.098136 L
> H 0 1.190799 15.481702 -0.037854 L
> H 0 -1.202043 15.474212 -0.037516 L
>
> 40 50 107 140 152 160 0
> 6-31G*
> ****
> 1 41 51 76 93 94 108 131 0
> 3-21G*
> ****
> 132 141 153 161 169 175 185 0
> 3-21G*
> ****
>
> When it ran, I got the following error in the output:
>
> Warning! H atom 172 has 1 valence electrons but only 0 basis
functions.
> This is less than a minimal basis set!
> Warning! H atom 176 has 1 valence electrons but only 0 basis
functions.
> This is less than a minimal basis set!
> Warning! H atom 182 has 1 valence electrons but only 0 basis
functions.
> This is less than a minimal basis set!
> Warning! H atom 186 has 1 valence electrons but only 0 basis
functions.
> This is less than a minimal basis set!
> Warning! H atom 195 has 1 valence electrons but only 0 basis
functions.
> This is less than a minimal basis set!
>
> IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000
> ScaDFX= 0.800000 0.720000 1.000000 0.810000
> IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
> NAtoms= 334 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 Big=F
> Leave Link 301 at Fri Jul 27 15:31:01 2007, MaxMem= 131072000 cpu:
0.0
> (Enter /home/g03/l302.exe)
> ........................
> ...........................
>
> >>>>>>>>>> Convergence criterion not met.
> SCF Done: E(RB+HF-LYP) = -6064.80456753 A.U. after 129 cycles
> Convg = 0.8803D-04 -V/T = 2.0032
> S**2 = 0.0000
> KE= 6.045687912820D+03 PE=-2.555956789915D+04 EE= 7.901465986937D+03
> Convergence failure -- run terminated.
> Error termination via Lnk1e in /home/g03/l502.exe at Sat Jul 28 13:38:31
2007.
> Job cpu time: 0 days 22 hours 6 minutes 44.1 seconds.
> File lengths (MBytes): RWF= 669 Int= 0 D2E= 0 Chk= 391
Scr= 1
>
> What can I do to use both the ONIOM and the gen keyword? Is there anything
to add my input?
> Thank you
> Nihan Aldishttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt--
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