[molpro-user] UCCSD(T) Scans

[Wafaa Fawzy]

When I run PES (via single point energy calculation) the scan stops at some
angles with an error message saying ''?Error: RHF

not converged''.  When I do the same run with RCCSD(T, I do not get an
error,

any explanation?

Thanks, Wafaa

 

Wafaa M. Fawzy

Assistant Professor

Department of Chemistry

423 Blackburn Science Building

Murray State University

Murray, KY 42071

 

Phone: 270-809-6473

 

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