[molpro-user] Diagonal non-adiabatic corrections
rama chandran
rcchelat at yahoo.co.in
Mon Dec 31 17:23:56 GMT 2007
Dear Molpro users,
Few days back I had posted one doubt regarding the
energy difference of some geometries of a HeH2^+
system using Molpro programs.
The calculation were done using CASSCF method using
cc-pV5Z basis set followed by MRCI calculations.
However, I found an energy difference in the range of
.0007 to .0009 hartrees.
Later I found that the energy difference is because of
the addition of a Diagonal non adiabatic correction to
the previous value.
The diagonal adiabatic corrections have added in the
following way.
A Full CI calculations have done using a smaller basis
set (cc-PVTZ).
This has been done by adding the nuclear kinetic
energy operator to the adiabatic hamiltonian, the term
like,
G_alpha_alpha = <Phi-alpha(X,x)|Del^X|Phi-alpha(X,x)>,
where X represents the nuclear coordinate, Phi_alpha
the adiabatic wavefunction. The total diagonal
non-adiabatic corrections to the ground state
potential energies has been obtained by summing -1/2M
* G_alpha_alpha terms(M is the atomica masse) over
all of atoms.
Can anyone of you help me to find out the Diagonal
non-adiabatic corrections by this way using molpro
programs?
Can I get the correction directly from molpro output?
Thanks in advance
Ramachandran
rcchelat at yahoo.co.in
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