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* To go from L-VBSCF to L-BOVB level, starting from the input of the VBSCF input file as a template, you should simply make the following changes :
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* To go from L-VBSCF to L-BOVB level, starting from the input of the VBSCF input file (.xmi) as a template, you should simply make the following changes in it :
 
**# add the ''bovb'' keyword in "$ctrl" section ;
 
**# add the ''bovb'' keyword in "$ctrl" section ;
 
**# change ''iscf=5'' by ''iscf=2'' ;
 
**# change ''iscf=5'' by ''iscf=2'' ;
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**# add the corresponding VBCI keyword in the ''$ctrl'' section (''VBCISD'' here) ;
 
**# add the corresponding VBCI keyword in the ''$ctrl'' section (''VBCISD'' here) ;
 
**# use "guess=read" option and previous converged VBSCF orbitals as ''input.gus'' guess file
 
**# use "guess=read" option and previous converged VBSCF orbitals as ''input.gus'' guess file
 
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* Then, to use L-VBSCF orbitals as guess orbitals, copy the file ''file_name-l-vbscf.orb'' which was created in the previous step, to a new file : ''file_name-l-bovb.gus''.
 
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<big>[[General_guidelines_for_BOVB_calculations| >> general guidelines for BOVB calculations]]</big>
 
<big>[[General_guidelines_for_BOVB_calculations| >> general guidelines for BOVB calculations]]</big>
 
  
 
== Exercise 3 : F<math>{}_2</math> molecule and bond energy ==
 
== Exercise 3 : F<math>{}_2</math> molecule and bond energy ==

Version du 11 juillet 2012 à 19:26

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Basics of VB theory and XMVB program