[molpro-user] Printing Coefficients and Matrices - Scientific notation possible?
kipeters at wsu.edu
Wed Mar 26 15:55:47 GMT 2014
try the "pric" directive in matrop. We added that a while back to facilitate generating contraction coefficients for basis set development. I believe that gives you scientific notation.
On Mar 25, 2014, at 4:57 PM, Yannis Petousis <petousis at stanford.edu> wrote:
> 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
> Molpro-user mailing list
> Molpro-user at molpro.net
More information about the Molpro-user