Reading the exported file
jkerkin at cc.uoa.gr
Tue Sep 18 15:57:18 BST 2001
I have used the EXPORT card to export the orbitals of the records 2130.2
and 2140.2. After that, I have used the Fortran code specified in the
manual in order to read these two exported binary files. I get two files
(one for 2130.2 and one for 2140.2) with lots of numbers. Does anybody
know how to read this file?
I have spotted in various places in these last files, the nuclear charges,
the geometry, the coefficients of the basis functions in each molecular
orbital and the MO eigenvalues. There are also lots of zeroes (actually
there are numbers like 10**(-322) = 0 ).
In which lines are the above data located? And what about in the record
2140.2 when doing a state-averaged CASSCF?
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