NON-ZERO P-SPACE GRADIENT

Edward Byrd edman at bastille.cchem.berkeley.edu
Thu Sep 20 00:29:17 BST 2001


	I am running a CASSCF calculation on the singlet B_2 state of
MoP_2 with the following input:

---------------------------------------

!$Revision: 2000.1 $
***,MoP2
memory,100,m
gthresh,energy=1.d-8
alpha=99.6528 degree
r=2.2975 ang
geometry={Mo               !define z-matrix
          P1,Mo,r;
          P2,Mo,r,P1,alpha}

basis={
! tons and tons of ECP's for MO and P (LANL2DZ
!...
! and pretend there was ECP basis set info above
}

int;                       
multi;                     
wf,24,3,0;
iterations;do,uncouple,1,to,30;end;
maxiter,30;

---------------------------------------

	However, I get this error after iteration 7:
---------------------------------------

   6  160   14    0     -79.61653284     -79.61655311   -0.00002027
0.00310232 0.00000136
0.00040195  0.12D-01  17105.92
   7  201   10    0     -79.61814682     -79.61820929   -0.00006247
0.00368804 0.00000939
0.00064149  0.23D-01  18547.95

 NON ZERO P-SPACE GRADIENT; ISTATE,J,JJ,SIGMA:    1    1***** 0.525D+00
...
...
...
                                                 ERROR DETECTED
                                                  **************

     NON-ZERO P-SPACE GRADIENT

---------------------------------------

	I am curious if increasing/decreasing the default PSPACE card from
its default value will aid in getting rid of this problem, or if there is 
another option available. If one needs more info, please email me.  Thank
you for any help.
Ed Byrd

------------------------------------------------------------------------
Edward F.C. Byrd               Phone:  (510) 643-4304
Department of Chemistry        email:  edman at bastille.cchem.berkeley.edu
Head-Gordon Group--Box #308
University of California
Berkeley, CA  94720-1460
------------------------------------------------------------------------





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