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

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