[molpro-user] Machine readable output?
Susi Lehtola
susi.lehtola at alumni.helsinki.fi
Wed Jul 17 23:28:48 BST 2013
Hi,
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.
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Mr. Susi Lehtola, PhD Postdoctoral researcher
susi.lehtola at aalto.fi Department of Applied Physics
http://www.helsinki.fi/~jzlehtol Aalto University
Finland
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Susi Lehtola, FT Tutkijatohtori
susi.lehtola at aalto.fi Fysiikan laitos
http://www.helsinki.fi/~jzlehtol Aalto-yliopisto
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