[molpro-user] CASSCF Converges on Athlon, Fails on Intel P4

[H. -J. Werner]

Hi,
I get smooth convergence using
casscf;pspace,1
WF, 32,1,0; State,2;
WF, 32,2,2;
WF, 32,2,0; State,2;

I agree that the numerical instability is annoying, and will try
to find a solution for this problem in the near future. 
Joachim Werner

On Do, 13 Mai 2004, Joseph Lane wrote:

>Good morning,
>
>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=AVDZ
>
> OCC=[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

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de