From owner-chemistry@ccl.net Fri Apr 23 08:26:01 2010 From: "Victor Rosas Garcia rosas.victor ~~ gmail.com" To: CCL Subject: CCL:G: Question regarding geometry optimization Message-Id: <-41703-100422194723-27503-ukQpUWh4NMINEZZ0xH+NTA]-[server.ccl.net> X-Original-From: Victor Rosas Garcia Content-Type: multipart/alternative; boundary=0014852e1f57e779590484db170b Date: Thu, 22 Apr 2010 17:47:20 -0500 MIME-Version: 1.0 Sent to CCL by: Victor Rosas Garcia [rosas.victor^gmail.com] --0014852e1f57e779590484db170b Content-Type: text/plain; charset=ISO-8859-1 I haven't used Gaussian for a long time, but it looks like all those pairs are atom numbers that Gaussian finds are too close, so the input geometry is not good enough for a calculation. Most likely the SCF will not converge when atoms are too close. How did you build your input geometry? Is it some crystal structure? Best regards Victor 2010/4/22 Ashish D ashish.ashrock-.-gmail.com > > Sent to CCL by: "Ashish D" [ashish.ashrock ~~ gmail.com] > Hello All > > I am getting the error message in my geometry optimization. The > optimization is carried out at HF/6-31+G(d,p) of a T12 cluster of zeolite Y. > > I am getting the following error message : > > Small interatomic distances encountered: > 2 1 > > 3 1 > > 3 2 > > 4 1 > > 4 2 > > 4 3 > > 5 1 > > 5 2 > > 5 3 > > 5 4 > > 6 1 > > 6 2 > > 6 3 > > 6 4 > > 6 5 > > 7 1 > > 7 2 > > 7 3 > > 7 4 > > 7 5 > Problem with the distance matrix. > Error termination via Lnk1e in /usr/local/g03/l202.exe > > > Any help and suggestions will be appreciated. > > Thanks, > A> > > --0014852e1f57e779590484db170b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable I haven't used Gaussian for a long time, but it looks like all those pa= irs are atom numbers that Gaussian finds are too close, so the input geomet= ry is not good enough for a calculation.=A0 Most likely the SCF will not co= nverge when atoms are too close.

How did you build your input geometry?=A0 Is it some crystal structure?=

Best regards

Victor

2010/4= /22 Ashish D ashish.ashrock-.-gmail.com <owner-chemis= try^^^ccl.net>

Sent to CCL by: "Ashish =A0D" [ashish.ashrock ~~ gmail.com]
Hello All

I am getting the error message in my geometry optimization. The optimizatio= n is carried out at HF/6-31+G(d,p) of a T12 cluster of zeolite Y.

I am getting the following error message :

Small interatomic distances encountered:
=A0 =A0 2 =A0 =A01

=A0 =A0 3 =A0 =A01

=A0 =A0 3 =A0 =A02

=A0 =A0 4 =A0 =A01

=A0 =A0 4 =A0 =A02

=A0 =A0 4 =A0 =A03

=A0 =A0 5 =A0 =A01

=A0 =A0 5 =A0 =A02

=A0 =A0 5 =A0 =A03

=A0 =A0 5 =A0 =A04

=A0 =A0 6 =A0 =A01

=A0 =A0 6 =A0 =A02

=A0 =A0 6 =A0 =A03

=A0 =A0 6 =A0 =A04

=A0 =A0 6 =A0 =A05

=A0 =A0 7 =A0 =A01

=A0 =A0 7 =A0 =A02

=A0 =A0 7 =A0 =A03

=A0 =A0 7 =A0 =A04

=A0 =A0 7 =A0 =A05
=A0Problem with the distance matrix.
=A0Error termination via Lnk1e in /usr/local/g03/l202.exe


Any help and suggestions will be appreciated.

Thanks,
A



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