From owner-chemistry@ccl.net Tue Feb 26 09:09:00 2008 From: "Vanessa Labet vanessa.labet(~)cea.fr" To: CCL Subject: CCL:G: running an IRC in ONIOM with Gaussian 03 Message-Id: <-36375-080226045349-19652-Dg3LNOHK+IFLRCrSp3G7HQ _ server.ccl.net> X-Original-From: "Vanessa Labet" Date: Tue, 26 Feb 2008 04:53:45 -0500 Sent to CCL by: "Vanessa Labet" [vanessa.labet,cea.fr] Hello everybody, Does anyone know if it is possible to run an IRC calculation in ONIOM with Gaussian 03 ? Thank you in advance for your answers. Vanessa LABET CEA Grenoble INAC/SCIB/LAN 17 rue des Martyrs 38054 Grenoble cedex 9, France vanessa.labet]=[cea.fr From owner-chemistry@ccl.net Tue Feb 26 12:43:00 2008 From: "Green Power powergreen,gmail.com" To: CCL Subject: CCL:G: Geometry reoptimization with NBO deletions Message-Id: <-36376-080225234106-17785-WcTWOk8sIDLxY8+6DbBjXg||server.ccl.net> X-Original-From: "Green Power" Content-Type: multipart/alternative; boundary="----=_Part_18309_22503707.1203994571643" Date: Mon, 25 Feb 2008 21:56:11 -0500 MIME-Version: 1.0 Sent to CCL by: "Green Power" [powergreen-*-gmail.com] ------=_Part_18309_22503707.1203994571643 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear All, With Gaussian03, I tried to do reoptimize the geometry after deleting some orbitals. I test the example given by NBO5 Tutorials. But the program gives error messages as follows, Best Tian ************************************************ ** ERROR IN INITNF. NUMBER OF VARIABLES ( 0) ** ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** ************************************************ Error termination via Lnk1e in /opt/g03/revD01//g03/l114.exe at Mon Feb 25 19:0 * The input is: * %Mem=1000MB #N HF/6-31G* NOSYMM POP=NBODel OPT CHF::CHF (cis) 0 1 C C 1 1.34 F 1 1.33 2 120.0 F 2 1.33 1 120.0 3 0.0 H 1 1.08 2 120.0 3 180.0 H 2 1.08 1 120.0 4 180.0 $NBO file=dfe_c $END $DEL delete 2 orbitals 63 64 $END * * ------=_Part_18309_22503707.1203994571643 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear All,

With Gaussian03, I tried to do reoptimize the geometry after deleting some orbitals. I test the example given by NBO5 Tutorials. But the program gives error messages as follows,

Best
Tian



 ************************************************
 ** ERROR IN INITNF. NUMBER OF VARIABLES (  0) **
 **   INCORRECT (SHOULD BE BETWEEN 1 AND 50)   **
 ************************************************

 Error termination via Lnk1e in /opt/g03/revD01//g03/l114.exe at Mon Feb 25 19:0

 

The input is:

 %Mem=1000MB                                     
 #N HF/6-31G*  NOSYMM POP=NBODel OPT

 CHF::CHF (cis)

   0  1
  C
  C   1   1.34
  F   1   1.33   2  120.0
  F   2   1.33   1  120.0  3    0.0
  H   1   1.08   2  120.0  3  180.0
  H   2   1.08   1  120.0  4  180.0

 $NBO file=dfe_c $END
 $DEL
 delete 2 orbitals
   63 64
 $END

 ------=_Part_18309_22503707.1203994571643--