[molpro-user] Machine readable output?

Susi Lehtola susi.lehtola at alumni.helsinki.fi
Wed Jul 17 23:28:48 BST 2013


I'd like to perform post-analysis of molpro calculations with my own
code. How can I read out the basis set, molecular orbitals and the
relaxed one-particle density matrix from molpro?

For clarification, I'm looking for something like Gaussian's formatted
checkpoint output.
Mr. Susi Lehtola, PhD             Postdoctoral researcher
susi.lehtola at aalto.fi             Department of Applied Physics
http://www.helsinki.fi/~jzlehtol  Aalto University
Susi Lehtola, FT                  Tutkijatohtori
susi.lehtola at aalto.fi             Fysiikan laitos
http://www.helsinki.fi/~jzlehtol  Aalto-yliopisto

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