t1 vector amplitudes in Molpro

[anthony.scott at anu.edu.au]

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
and
Timothy Lee (J. Chem. Phys. 98, 9734, 1993) but it requires knowledge
of
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,

Tony
_______________________________________________________
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,				
AUSTRALIA.

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