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- W4252199871 abstract "We describe enhancements to the method of partial retention of diatomic differential overlap (PRDDO). The new method, denoted PRDDO/M, employs a basis set of not quite orthogonal atomic orbitals (NQOAOS) and utilizes sparse matrix techniques to greatly increase the computational efficiency for large molecules. Other modifications, including a complete reparametrization of the method against ab initio STO-3G calculations and implementation of integral screening/damping algorithms, are described. The method is an order of magnitude or more faster than are STO 3G single-point calculations using modern ab initio codes, with little loss in accuracy. © 1996 John Wiley & Sons, Inc." @default.
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- W4252199871 date "1996-01-01" @default.
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- W4252199871 title "Nonempirical wave functions for very large molecules. I. The PRDDO/M method" @default.
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- W4252199871 doi "https://doi.org/10.1002/(sici)1097-461x(1996)58:2<193::aid-qua8>3.0.co;2-t" @default.
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