A NEW TREATMENT OF THE MCSCF PROBLEM FOR LARGE CONFIGURATION SETS
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Publisher:Ohio State University
Although MCSCF wavefunctions are in general not adequate to represent molecular interactions to chemical accuracy, their usefulness in generating orbital sets for CI-calculations is well established. There is mounting evidence that for many diatomic and polyatomic molecules of interest the MCSCF problem itself can involve a large number of configurations. For such cases, however, many of the currently used methods of solution of the MCSCF equations become unmanageably expensive and, sometimes, even inoperative unless large CPU storage space is available. The present work addresses this problem and describes new method of solution. A new method is also described without the necessity of either large matrix-inversion or diagonalization.
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