[molpro-user] Printing Coefficients and Matrices - Scientific notation possible?

Yannis Petousis petousis at stanford.edu
Tue Mar 25 23:57:30 GMT 2014

Dear Molpro users and developers,

I am trying to read the wavefunction coefficients from the MOLPRO output file, so I can post-process the results.

The problem is that MOLPRO prints them in 6 decimal places and this is giving me errors since many small (but important) coefficients appear as zero. If the print out was in scientific notation it would solve my problem. I believe something similar has been discussed in the past so I tried using the MATROP code suggested here:

This is slightly better as in the matrix print-out I am getting 8 decimal places, but it still does not solve my problem. 
I have the same issue when I am trying to read, for example, the DENSITY or EPOT matrices.

Is there a way to print the wavefunction coefficients and/or other matrices in scientific notation without modifying the source code?

Thank you,

Ioannis Petousis

More information about the Molpro-user mailing list