[molpro-user] UCCSD(T)-reg

[Tatiana Korona]

Hi,

Sometimes it helps to tighten thresholds for integrals, especially if very 
diffuse functions are used in an orbital basis set. It happened to me several 
times that default 1.E-12 was too loose for some augmented or doubly-augmented 
cases.

Best wishes,

Tatiana

  On Sun, 20 Dec 2015, Gerald Knizia wrote:

> Dear Mano Priya,
> the recommended method is to get RHF to converge. Our RHF is *very*
> stable, and if it does not converge (with enabled level shifts), then
> probably something went wrong with either the system or state you are
> computing. Ignoring this error is not recommended, unless you are
> absolutely sure what you are doing.
>
> A number of hints on SCF convergence errors are given in the section
> "Handling difficult cases: When SCF does not converge" of "The SCF
> Program" of the Molpro Manual. E.g., for Molpro 2012: Chapter 16.10,
> https://www.molpro.net/info/2012.1/doc/manual/node172.html
>
> Without further information, there is, unfortunately, little to say
> about this.
>
> Best wishes,
> Gerald
>
>
>
> On Sat, 2015-12-19 at 12:04 +0530, Mano Priya wrote:
>> Dear Molpro developers,
>>                                   I am trying to run single point
>> calculations in UCCSD(T) . I end up with below error.
>>
>>
>>  ?Error: RHF not converged. This error exit can be avoided using the
>> IGNORE_ERROR option on the ORBITAL directive
>>
>>
>> I am in need of your suggestions, how to rectify the above error to
>> run single point calculation.
>>
>>
>> With regards
>> A.Mano priya,
>>
>>
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>
>
>
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Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND