[molpro-user] XML output in 2006.2
Christian Evenhuis
evenhuis at stanford.edu
Mon Sep 21 20:41:44 BST 2009
Dear All,
The short question:
Is there a patch for 2006.2 that fixes the XML output, or is the
solution to use 2009?
The details:
I need to store the orbitals coefficients and I have been using:
{matrop
load, orbitals, orb,2141.2, status=new
write, orbitals, last.orb
}
As I want more information than just the orbitals using { put,
xml ... } looks to be the more sane option:
{ put, xml, last.xml
orbital,2141.2
}
However, the orbital records are severely truncated in the xml file:
<orbital occupation="2.0" energy="-15.915457" symmetryID="1">
0.565328019181272E-04 -0.575080871319333E-03
0.490312847167709E-02 -0.245969212
0.231415925398866E-01 -0.119742763660701E-01
-0.652538211234317E-03 -0.84421729
-0.170005738782631E-03 -0.435361152419294E-04
0.127394524760089E-03 0.135314457
Furthermore, despite what is printed in the output these orbitals are
actually the RHF orbitals.
Dump information in style XML to last.xml
Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL
(state averaged)
Occupation numbers read from record 2141.2 Type=MCSCF/NATURAL
(state averaged)
Orbital energies read from record 2141.2 Type=MCSCF/NATURAL
(state averaged)
Redundancy group numbers read from rec 2141.2 Type=MCSCF/NATURAL
(state averaged)
these orbitals are
I have looked through the patches but can't find one that fixes XML
output.
Thanks,
Chris Evenhuis
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