Localization and excitation in g92



 -- [ From: Wojtek * EMC.Ver #2.5.02 ] --
 Dear Neters !
 I'd like to ask about a set of commands to realize following quantum-
 chemical calculations in Gaussian 92 :
 1) to find a Hartree-Fock wave function for a molecule,
 2) to localize a canonical orbitals ,
 3) to replace one localized occupied orbital with one localized
 virtual orbital and to calculate mean energy with such
    excited determinant.
 I have been obtained following results so far, using molecule of water as an
 example:
 1)input:
 $RunGauss
 %Chk=water
 %mem=3000000
 #p hf/6-31g  pop=full scf=direct scfcon=6 test
 title
 0 1
 O1
 h2 1  0.9572
 h3 1  0.9572 h2 104.524
 *******************
 output: scf calculations,  Molecular Orbital Coefficients  for delocalized
 orbitals.
 2)input:
 $RunGauss
 %Chk=water
 %mem=3000000
 #p hf/6-31g  guess=(read,local,only) pop=full scf=direct scfcon=6 test
 title
 0 1
 O1
 h2 1  0.9572
 h3 1  0.9572 h2 104.524
 **************************
 output: again delocalized orbitals (inspite of local command).
 3)input:
 $RunGauss
 %Chk=water
 %mem=3000000
 #p hf/6-31g  guess=(read,alter) pop=full scf=direct scfcon=6 test
  title
 0 1
 O1
 h2 1  0.9572
 h3 1  0.9572 h2 104.524
 2,6
 *********************************
 output:
 no output,bsh: 15588 Memory fault: A memory image file is created as
 "core".
 4)input:
 $RunGauss
 %Chk=water
 %mem=3000000
 #p hf/6-31g  guess=only pop=full scf=direct scfcon=6 test
  title
 0 1
 O1
 h2 1  0.9572
 h3 1  0.9572 h2 104.524
 *******************************
 output: localized orbitals-why?
 5)How to properly calculate H(i,i), where i-determinant with one excitation
 on localized orbital ?
 I would be very obliged for right sugestion
 --
                                                         Wojtek Nowaczek
                                                  wojnow (+ at +)
 tiger.chem.uw.edu.pl