I am unable to get the following input file to converge on a P4 machine, however I have no problems running it using athlon architecture. We are running 2002.6 on both machines.
***,SO2
mem, 40, M
gprint,orbitals=13,civector
r1=1.431 ang, theta=119.3
geometry={Z;
S;
O1,S,r1;
O2,S,r1,O1,theta}
basis=AVDZOCC=[15,4]; CLOSED=[11,2];
hf
casscf; WF, 32,1,0; State,2; WF, 32,2,2; WF, 32,2,0; State,2;
The first output is for the P4 machine, the second for the athlon
< 1 90 32 0 -547.03057257 -547.10726685 -0.07669429 0.19252516 0.00001838 0.19861877 0.12D+01 2.48
< 2 34 42 0 -547.10524588 -547.10723025 -0.00198437 0.05385009 0.00000024 0.00073630 0.19D+00 4.75
< 3 43 42 0 -547.10723951 -547.10725256 -0.00001305 0.00044552 0.00000004 0.01231582 0.12D-01 7.19
< 4 44 42 0 -547.10725850 -547.10723638 0.00002212 0.00038639 0.00000005 0.01342121 0.27D-01 9.66
<
< *** NO CONVERGENCE ***
---
1 100 32 0 -547.03057257 -547.10636764 -0.07579507 0.19252516 0.00020290 0.31723526 0.12D+01 3.20
2 42 42 0 -547.10493860 -547.10722842 -0.00228983 0.05227518 0.00000001 0.00148456 0.21D+00 5.82
3 43 42 0 -547.10724233 -547.10724190 0.00000044 0.00071918 0.00000000 0.00336102 0.94D-02 8.77
4 43 42 0 -547.10724284 -547.10724236 0.00000048 0.00009874 0.00000001 0.00447644 0.87D-02 11.57
5 42 42 0 -547.10724353 -547.10724009 0.00000344 0.00012048 0.00000000 0.00026444 0.38D-02 14.41
6 44 24 0 -547.10724009 -547.10724010 -0.00000001 0.00000605 0.00000000 0.00019460 0.21D-03 16.67
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.13D-04
Any suggestions would be most appreciated
Regards
Joseph Lane
