MRCI problem

[Qadir K. Timerghazin]

Dear MOLPRO authors/users,

An MRCI calculation I am running hits a problem after few iterations
with an error message like:

> ?EXPECTATION VALUE AND EIGENVALUE NOT IDENTICAL STATE=1  EIG=  -240.22952183  EXPECT.=  -240.22952178
 
> NO VECTOR OF INTERNAL CI OVERLAPS SUFFICIENTLY WITH REFERENCE VECTOR 1. INCREASE NSTATI!

After increasing NSTATI I still have a message

> ?EXPECTATION VALUE AND EIGENVALUE NOT IDENTICAL STATE=1  EIG=  -240.09150571  EXPECT.=  -240.09150568

the MRCI calculation does not converge in max iterations.

What is a possible way to overcome this problem?

-- 
Best regards,
 Qadir Timerghazin              mailto:qadir at cermm.concordia.ca
                                http://qadir-timerghazin.tripod.com/
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Qadir K. Timerghazin                 * Kadyr K. Timergazine
                                     *
Concordia University                 * Universitй Concordia
1455 De Maisonneuve Blvd St. West,   * 1455 Bvd De Maisonneuve Ouest
Montreal, Quebec,                    * Montrйal, Quйbec,
CANADA H3G 1M8                       * CANADA H3G 1M8
                                     *
Room: 1034-1                         * Salle: 1034-1
Phone: (514) 848 3360                * Tel: (514) 848 3360
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