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Manuscript Title: Non-adiabatic transformation of quantum chemistry energy hypersurfaces.
Authors: M.C. Bacchus-Montabonel, P. Vermeulin
Program title: DIAB
Catalogue identifier: ABXA_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 30(1983)163
Programming language: Fortran.
Computer: IBM 370/168 - 3033.
Operating system: MVS JES2, MVS JES3.
RAM: 148K words
Word size: 32
Peripherals: disc.
Keywords: Quantum chemistry, Non-adiabatic, Potential curves, Projection, Effective hamiltonian, Transition operator, Molecular physics, Structure.
Classification: 16.1.

Nature of problem:
Determination of non-adiabatic potential surfaces from interaction configuration wavefunctions.

Running time:
160 s for 6000 configurations (IBM-Pisa) (200 configurations only on IBM-Orsay and MODCOMP).