From owner-chemistry@ccl.net Tue Nov 29 07:05:00 2005
From: "Ben Sattelle ben.sattelle]~[postgrad.manchester.ac.uk" <owner-chemistry*|*server.ccl.net>
To: CCL
Subject: CCL:G: Convergence of ruthenium nitrosyl complexes
Message-Id: <-30101-051129063210-27897-0JmAIz969NwWaNOyo3GRzw*|*server.ccl.net>
X-Original-From: Ben Sattelle <ben.sattelle*|*postgrad.manchester.ac.uk>
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Date: Tue, 29 Nov 2005 10:20:40 +0000
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Sent to CCL by: Ben Sattelle [ben.sattelle__postgrad.manchester.ac.uk]
find good tips here ->

http://www.ccl.net/cca/documents/dyoung/topics-orig/converge.html

the book, Computational Chemistry: A Practical Guide ... is useful, ben.

>> I have some problems of convergence in gaussian opt
>> calculations for
>> Ruthenium nitrosyl complexes. The problem began when
>> I change a chlorine
>> atoms in the sphere of coordination of ruthenium by
>> nitrosyl molecules
>> (NO). When I try to optimize the geometry of the
>> complex (charge=+3 and
>> multiplicity=1) by LanL2DZ or 3-21G* basis I always
>> found that the
>> criteria of convergence is not met???
>> The error is the following:
>>
>> Restarting incremental Fock formation.
>>  Restarting incremental Fock formation.
>>  Restarting incremental Fock formation.
>>  >>>>>>>>>> Convergence criterion not met.
>>  SCF Done:  E(RHF) =  -6991.67598454     A.U. after
>>  65 cycles
>>              Convg  =    0.3086E-04             -V/T
>> =  2.0035
>>              S**2   =   0.0000
>>  Convergence failure -- run terminated.
>>  Error termination via Lnk1e in //g98/l502.exe.
>>
>> thanks
>> bye