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Showing 1 to 1 of 1 for “"HMNO"”.
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DEVELOPMENT OF HIGH LEVEL AB INITIO METHODS TO DESCRIBE NONADIABATIC EVENTS AND APPLICATIONS TO THE EXCITED STATES OF SMALL BIOLOGICAL MOLECULES
… the basis of high multiplicity natural orbitals (HMNOs). Specifically, the HMNO approach is implemented by expanding the MRCI wavefunction in the basis of natural orbitals generated from a ground state high multiplicity Configuration Interaction Singles and Doubles (CISD) calculation. Excited …