Information from binary files 1 and 2 in ASCII format

Miroslav Kohout kohout at
Thu Sep 25 14:40:54 BST 2003

Dear All,

does anybody know if there is a tool to print the Molpro 
(version 2002.6) binary files 1 and 2 in ASCII format? In 
case that there is such a tool: is there also a description 
giving the meaning of the data?

In Gaussian it is possible to convert the CheckPoint file 
using the formchk utility. An example of the ASCII result 
is given in the manual. Also, ADF (Amsterdam density 
functional code) is able to extract ASCII file from the 
TAPE21 using the dmpkf utility. The data on the formatted 
file are nicely described in the ADF manual. 

I have found nothing comparable in Molpro. Reading the 
information about the geometry, basis set, MO and CI coefficients 
from the Molpro output by a program is not so straightforward. 

Thanks and best regards,


Dr. Miroslav Kohout
Max-Planck-Institut fuer Chemische Physik fester Stoffe
Noethnitzer Str. 40
01187 Dresden, Germany

Tel.: +49-(0)351-4646-3424
Fax: +49-(0)351-4646-3002

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