Information from binary files 1 and 2 in ASCII format

H. -J. Werner werner at
Fri Sep 26 11:24:44 BST 2003

You can write the information in dump records to an ascii
file using matrop, e.g.,

This dumps the geometry, orbitals, orbital energies, density matrix, fock matrix
etc. to file h2o.export. The same data can be read on a different platform
using the corresponding import. This allows for instance to move dump
data from a 32 to a 64 bit platform. It does not dump the basis data, however.
See also the "put" command for other ways of dumping data. Please refer to the
manual for this.
Joachim Werner

On Don, 25 Sep 2003, Miroslav Kohout wrote:

>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

Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at

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