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