[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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