Approximate ab initio calculations and the method of molecular fragments
A two stage approach to performing ab initio calculations on medium and large sized molecules is described. The first step is to perform SCF calculations on small molecules or molecular fragments using the OPIT Program. This employs a small basis set of spherical and p-type Gaussian functions. The G...
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| Format: | Conference or Workshop Item |
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Science Research Council
1975
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| Online Access: | https://eprints.nottingham.ac.uk/163/ |