Self-consistent field geometric optimization

The use of such a series is based on the observation that independent optimization of the exponents with respect to the energy in self-consistent field calculations yields an almost linear plot of In Ck against k. The use of orbital exponents which form a geometric series was originally advocated by McWeeny115 and later by Reeves and Harrison138,139 and the idea was revived and extensively employed by Ruedenberg and his collaborators.140-146 The even-tempered bais set concept was further developed by a number of authors.156-189... 

Figure Al. The lowest level hierarchical structure for most quantum mechanical computational algorithms. The inner loop is used to converge the self-consistent field in order to establish the electronic structure to within a user-defined tolerance. The outer loop is used to optimize the structure to within a defined geometric tolerance.

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