[molpro-user] A question about Molpro calculation results
wuyb at gucas.ac.cn
Wed Jun 16 11:59:06 BST 2010
I am a new user of Molpro.
Here, I have a question about the results of Molpro calculations.
In the output files of CCSD(T) single point calculation, I saw the following three lines after CCSD part:
Norm of t1 vector: 0.14674325 S-energy: 0.00000008 T1 diagnostic: 0.01729386
D1 diagnostic: 0.03928771
Norm of t2 vector: 0.80498319 P-energy: -1.14561206
Could you please tell me the meaning of these items and the normal range of corresponding values.
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