[molpro-user] RCCSD(T) convergence problems

[Mikael Johansson]

Hello Breno and All!

> On Tue, 6 May 2008, Breno Galvao wrote:

>> I am having convergence problems for some geometries in RCCSD(T) calculation
>> and the triples are not given.

>> 48      1.32935428    -0.48046722  -163.35726251     0.00000000  
>> -0.00000055  0.42E-06  0.99E-06  6  2   118.29
>> 49      1.32935428    -0.48046722  -163.35726251     0.00000000  
>> -0.00000055  0.42E-06  0.99E-06  6  2   120.75

Perhaps the following good advice about decreasing the integral  
thresholds will prove useful also in your case:

   http://www.molpro.net/molpro-user/archive/all/msg02438.php

Have a nice day,
     Mikael J.
     http://www.iki.fi/~mpjohans


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