On Tue, 4 Mar 2003, Seth Olsen wrote:
> I'm doing a potential energy scan along a coordinate, and would like to create
> molden files and ASCII orbital files at each point. To this end, I would like to
> know what syntax to use to create filenames that include the variable indexing the
> appropriate DO loop, for example (though I know this doesn't work- I tried).
> do i=1,5
> put,molden,example$i.molden
> enddo
>
> This command appears to create a file called example$i.molden, and not
> example1.molden etc. Is there a way to do what I want?
>
The following should work:
***,test
memory,4,m
geometry={
he1
he2,he1,rr(i)
}
basis=sto-3g
rr=[3.0,4.0,5.0]
do i=1,3
molname='example$i.molden'
hf
put,molden,$molname
enddo
Tatiana
--
Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/kwanty/staff/tania/tania_en.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND
`The man who makes no mistakes does not usually make anything.'
Edward John Phelps (1822-1900)
