Sent to CCL by: "Ramachandrann chelat" [rcchelat|*|rediffmail.com]
Dear CCL Friends,
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]![rediffmail.com
-= This is automatically added to each message by the mailing script
=-
To recover the email address of the author of the message, please
change> Conferences: http://server.ccl.net/chemistry/announcements/
conferences/
Search Messages: http://www.ccl.net/htdig (login: ccl, Password:
search)>