Geometry Optimizations Based On Analytic Gradients
input and
output for geometry optimization at HF-SCF level input and
output for geometry optimization at MP2 level input and
output for geometry optimization at CCSD(T) level input and
output for geometry optimization at CCSD(T) level using partial AO algorithms and the modules 'xecc and xlcc'' input and
output for geometry optimization at CCSD(T) level with frozen-core orbitals
CFOUR is partially supported by the U.S. National Science Foundation.