[molpro-user] : i need help : save matrix

Hanen-externe AMOR hanen-externe.amor at edf.fr
Tue Nov 4 14:53:09 GMT 2008


Hello 

My name is hanen and i have recently installed molpro and i run these 
instructions
***,O2 

print,basis,orbitals 
r=2.2 bohr 
geometry={O1; 
          O2,O1,r} 
basis=STO-3G 
hf 

And i am trying to obtain the following three matrices
1 - Density matrix D
2 - Fock matrix F
3 - Overlap matrix S
and i am trying to save them in separate files, it is possible to save 
them and how can i do?

Thanks in advance

Best regards,

Hanen
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20081104/659e538a/attachment.html>


More information about the Molpro-user mailing list