Problem with the Load directive?

[James F Harrison]

Dear Molpro users,

In the following input file I believe that the molpro command

load,delta,oper,delta,1,0.0,0.5971906402,0.4793259202

should evaluate the matrix representation of a delta function 
with the origin 0.0,0.59...,0.47....

However, Molpro2000.1 seems to ignore the given origin and defaults to 
0.0,0.0,0.0

Any suggestions?

Jim Harrison


***,H2o density generated in Molpro 

memory,8,m

print,orbitals,basis

geomtyp=xyz
geometry={
nosym
3
h2o 
o,0.0,0.0,0.0
h,0.0,0.7464883,0.5991574
h,0.0,-0.7464883,0.5991574
}

basis
spd,o,vqz
c;
spd,h,vqz
c;
end

int;


hf

 
 
matrop
load,delta,oper,delta,1,0.0,0.5971906402,0.4793259202
load,h1,h0
ADD,h01,1.0,h1,0.01,delta
print,delta
print,h1
print,h01
save,h01,1210.1,triangular;



hf


multi;
wf,10,1,0
natorb,2142.2,10


cube,mcscf_delta_x000bt08.dat,-1,1,91,91;
density;
origin,0.0,0.0,0.0;
bragg,10;

---


-- 
James F. Harrison			
Professor of Chemistry			
Department of Chemistry			
Michigan State University
East Lansing, Michigan 48824-1322
Phone	517-355-9715 ext. 295
Fax:	517-353-1793
Email	harrison at cem.msu.edu