[molpro-user] Expanding scf/ks procedure

Jutho Haegeman darkgenius4u at gmail.com
Tue Mar 13 11:03:36 GMT 2007

Dear Molpro Users,

For my master thesis on molecular dissociation, i would like to  
expand the scf or ks procedure of molpro, by adding a few local  
density-depending terms in the left site as well as in the right side  
of the eigenvalue equation. As the different quantum-chemical  
solution methods in Molpro are implemented as different applications,  
i guess this should not be too hard to do.  Yet I have no experience  
with altering a major program like Molpro, so I could use some hints  
or tips, about where to start and what to keep in mind. For example,  
the extra terms will contain parameters, which preferably should not  
be hard-programmed so they can be changed from the input file, for  
fitting purposes.

Thanks in advance for any helpful response,

Jutho Haegeman

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