[Molpro-user] Calculation of Potential II

[Benjamin Bulheller]

Hello All!

Regarding my problem below I have discovered a new threshold in Molpro  
which puzzles me.

I can only calculate the electrostatic potential at 30 points per  
calculation before it hits the maximum value 30 of the MXOPER variable  
in propa.f. I then determined and saved the integrals in one job and  
ran individual jobs re-using these data with an evaluation of 30  
points per run.

This works for 148 points (as I found before) and then it hits the  
maximum value of the variable MAXOPER (note the additional A, it is  
actually set to 150 what is reached during a loop). This happens in  
readop.f (routine write_op) and Molpro dies with the same error as  
before, "Too many operators".

Thanks a lot for any ideas or hints!

Cheers,

Ben


======================================

Benjamin Bulheller

Research Group Prof. J. D. Hirst
http://comp.chem.nottingham.ac.uk
School of Physical Chemistry
University of Nottingham

======================================



Begin forwarded message:

> From: Benjamin Bulheller <pcxbb2 at nottingham.ac.uk>
> Date: 3 September 2008 17:44:06 BST
> To: molpro-user at molpro.net
> Subject: Calculation of Potential
>
> Hi!
>
> I need to calculate the electrostatic potential of a compound at  
> several thousand points around the molecule. This has been done  
> before (with Molpro 2002.6) using the following code:
>
>   property
>   density,2100.2
>   pot,,-12.28322, -2.83459, -0.94486
>   pot,,-12.24522, -0.94486,  1.88973
>   pot,,-12.67322,  1.88973,  0.94486
>   pot,,-11.33836, -2.83459, -3.77945
>   pot,,-10.12736,  2.83459,  2.83459
>   etc...
>
> In 2002.6 this worked with up to 2500 "pot" statements while in  
> 2006.1 only 30 points are possible and I get a "Too many operators"  
> error with more than that. This happens in propa.f caused by the  
> MXOPER variable.
>
> Using a slightly crude workaround I can wrap the pot statement in  
> nested do loops and for some reason Molpro will then compute 148  
> points and fail thereafter.
>
> Am I doing something wrong there in general? What puzzles me is that  
> it obviously must have worked in 2002.6 but stopped working in  
> 2006.1 (without changes in the concerned code section), is there any  
> explanation for that?
>
> Thank you very much in advance,
>
> Ben
>
>
>
> =================================================
> Example Input for H2
> =================================================
>
> print,basis
> gprint,orbitals
> geomtyp=xyz
>
> geometry={
> nosym
> 2
> Title
> H 0.0 0.0 0.0
> H 0.0 0.0 1.0
> }
>
> basis={
> ! HYDROGEN   [7s,3p] -> (2s,1p)  ANO-S
> s,H , 
> 82.636374,12.409558,2.8238540,0.79767000,0.25805300,0.08989100,0.03146200
> c,1.7, 0.0025641, 0.0192126, 0.0950512, 0.3018678, 0.4874459,  
> 0.23547943, 0.01577776
> c,1.7,-0.0046008,-0.0324447,-0.1710737,-0.5048672,-0.0948920,  
> 0.37085551, 0.65565134
> p,H ,1.6625000,0.41560000,0.10390000
> c,1.3, 0.3012771, 0.6800574, 0.1985627
> }
>
> int;
> hf;
> property
> density,2100.2
> dm,,0.0,0.0,0.0;
>
> property
> density,2100.2
> pot,,-12.28322, -2.83459, -0.94486
> pot,,-12.24522, -0.94486,  1.88973
> pot,,-12.67322,  1.88973,  0.94486
> pot,,-11.33836, -2.83459, -3.77945
> pot,,-10.12736,  2.83459,  2.83459
> pot,, -9.33836,  2.83459,  3.77945
> pot,, -8.25736,  3.77945,  1.88973
> ! plus 1000 and more additional lines for other points
>
>
> =================================================





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