An efficient method for using molecular symmetry: Theory

摘要: Abstract Any transformation from atomic to symmetry orbitals or any search for equivalent indices among the two-electron integrals (the latter a lesser extent) used until now required considerable amount of computer time. Using method described in this paper, drawbacks mentioned above can be avoided and calculations performed with more reasonable effort. In method, when searching non-redundant integrals, all basis functions situated on same atom are transformed simultaneously. It is shown that procedure computationally efficient comparison others, including those using molecular symmetry. The efficiency discussed throughout integral SCF procedure.