[molpro-user] two configuration SCF with fixed coefficients
David Danovich
david.danovich at gmail.com
Mon Jun 24 09:36:58 BST 2013
Hello,
I would like to do two configuration SCF (TCSCF) calculations for H2
molecule (as an example). Actually I have wave function which looks like
C1|aaBar| -C2|bbBar| where a and b correspond to the bonding and
antibonding orbitals. At the long distance TCSCF wave function has equal
coefficients for both 20 and 02 CSF, which actually means that the wave
function does not have ionic component. Is it possible to tell the program
to do TCSCF calculations with equal coefficients for C1 and C2 at any
distance, or, in other words, to calculate only the covalent component of
the wave function? If this is not possible in the current version of the
program (Molpro 2010.1), may be developers can tell me what should I change
in the program in order to make this possible (if it is relatively easy)?
I also did not find in the manual how one can print Hamiltonian matrix? Can
anybody instruct me how to do this?
Thank you David
Below you can find inputs for TCSCF and SA-TCSCF
***,H2 TCSCF
memory,150,m
gprint,orbital,civector;
gthresh,energy=1.d-12
r = 10.00 ang;
geometry={H1; !z-matrix geometry input
H2,H1,r;
}
basis=6-31G
{hf;accu,16;
occ,1,0,0,0,0,0,0,0;
wf,2,1,0}
{multi;
occ,1,0,0,0,1,0,0,0;
wf,2,1,0;
natorb,2140.2,ci;
lquant,0;
select;
con,2,0;
con,0,2}
***,H2 SA-TCSCF
memory,150,m
gprint,orbital,civector;
gthresh,energy=1.d-12
r = 10.00 ang;
geometry={H1; !z-matrix geometry input
H2,H1,r;
}
basis=6-31G
{hf;accu,16;
occ,1,0,0,0,0,0,0,0;
wf,2,1,0}
{multi;
occ,1,0,0,0,1,0,0,0;
wf,2,1,0;
select;
con,2,0;
con,0,2;
natorb,2140.2,ci;
state,2;
lquant,0,0;
weight,0.5,0.5}
____________________________________________________________________________
Dr. David Danovich, The Lise Meitner Minerva Center for Computational
Quantum Chemistry,
Institute of Chemistry, The Hebrew University, Edmond J. Safra Campus -
Givat Ram,
91904 Jerusalem, Israel http://yfaat.ch.huji.ac.il/david.html,
david.danovich at huji.ac.il
FAX:(+972)-2-6584033, Phone:(+972)-2-6586934(w), Mobile:(+972)-544-768669
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