[molpro-user] CCSD Diagnostics

John Sears gtg390f at mail.gatech.edu
Sun Aug 5 01:58:03 BST 2007

Dear Users,
I've seen several unanswered posts on here concerning the T1 and D1
diagnostics printed by molpro, especially in relation to the open-shell CCSD
computations. Has anyone obtained any explanation of how these values are
computed? Are they computed consistent with Lee, T. Chem. Phys. Lett. 372
(2003), 362 ?


John S. Sears
Center for Computational Molecular Science and Technology
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta, GA 30332-0400
Molecular Science and Engineering Building, Room 4201
john.sears at chemistry.gatech.edu

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