t1 vector amplitudes in Molpro

anthony.scott at anu.edu.au anthony.scott at anu.edu.au
Tue Jun 4 00:56:41 BST 2002

Fellow Molpro users,

In a recent paper we have submitted for publication a referee has
suggested that the T1 diagnostic for open shell systems in Molpro is
incorrectly determined since it uses the same formalism as for closed
shell systems.

Evidently the correct procedure has been stated by Dylan Jayatilaka
Timothy Lee (J. Chem. Phys. 98, 9734, 1993) but it requires knowledge
the t1 vector amplitudes etc.

My questions are:

1. Does Molpro 2002.1 use the correct open shell calculations (we are
using Molpro2001.6);
2. How can we find out what the t1 amplitudes are.

Any help will be greatly appreciated.

Thanks in advance,

Dr. Anthony P. Scott,
Computational Quantum Chemistry Gp,	Office Ph.: 	61-2-6125-3573
Research School of Chemistry,		Dept. Ph.:  	61-2-6125-3637
Australian National University,			Fax: 			61-2-6125-0750
Canberra, ACT 0200,				

E-mail: 	Anthony.Scott at anu.edu.au

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