[molpro-user] Spectroscopic parameters and plotting ???
lmiadow at kdm.task.gda.pl
Tue Nov 23 02:49:58 GMT 2010
I have few questions about spectroscopic parameters:
1) Can any one POST a working example how to calculate spectroscopic
parameters with MOLPRO ?
2) Which spectroscopic parameters does MOLPRO calculate?
3) I found DIATOMIC function  starting from which version it's available
4) Can any one describe more this DIATOMIC function (it's parameters)? I
tried sth like this
I don't know what PRINT parameter means
P.S I think if someone would be so kind and give a working example it would
be very helpful
5) I saw that MOLPRO can also make a plot easily, Can anybody give a working
example with plotting a potential curve
Thank you very much!
Department of Theoretical Physics and Quantum Informatics
Faculty of Applied Physics and Mathematics
Gdansk University of Technology
ul. Gabriela Narutowicza 11/12
80-233 Gdansk, Poland
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