[molpro-user] Human-readable wavefunction output?
Thomas Northey
T.Northey at sms.ed.ac.uk
Mon Nov 12 14:53:30 GMT 2012
Hello fellow Molpro users,
In any ab initio calculation (e.g. using Molpro) we input the atomic
coordinates, charge, and spin. We also specify the model chemistry.
That is, the basis functions which consisit of linear combinations of
gaussian-type orbitals (GTOs), and the theoretical method, e.g. HF,
DFT, CCSD, etc. This essentially amounts to solving an approximation
of the Schrodinger equation (SE).
We can find the input wavefunctions in the form of a sum of GTOs
centered at atomic coordinates for example.
Molpro will solve a specified approximation to the SE (say for a
simple Hartree-Fock single point energy calculation with minimal basis
set), and output wavefunctions which will also be a linear combination
of GTOs.
Finally to my question,I know in the binary .wf file the computer
knows the wavefunction. I want to see it in a human-readable form. Is
this possible? I am interested in the output wavefunction.
Thank you,
Thomas
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