CCL: Diagonal non-adiabatic corrections using Molpro

 Sent to CCL by: Kirk Peterson [kipeters[]]
Sorry, there is no way to calculate DBOC corrections with the production version of Molpro. I would suggest looking into
 the PSI program package for this property.
 Kirk Peterson
On Dec 31, 2007, at 9:16 AM, Ramachandrann chelat rcchelat(~) wrote:
 Sent to CCL by: "Ramachandrann  chelat" [rcchelat|*|]
 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
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