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, Miro -- 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
