We describe a multiresolution solver for the all-electron local density approximation Kohn-Sham equations for general polyatomic molecules. The resulting solutions are obtained to a user-specifiedâ€¦ (More)

An efficient and accurate analytic gradient method is presented for Hartree-Fock and density functional calculations using multiresolution analysis in multiwavelet bases. The derivative isâ€¦ (More)

A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These includeâ€¦ (More)

One of the major deficiencies of the standard density functionals is their inability to describe dispersion interactions. Becke and Johnson recently proposed a conceptually simple yet accurateâ€¦ (More)

Both the replicated and distributed data parallel full configuration interaction (FCI) implementations are described. The implementation of the FCI algorithm is organized in a hybrid strings-integralâ€¦ (More)

Full configuration interaction (CI) calculations on the group-IIIA-group-VA diatomic molecules BN, BP, AlN, and AlP have been performed with the cc-pVTZ correlation-consistent basis set and comparedâ€¦ (More)

We describe an efficient parallel and vector algorithm for solving huge eigen-vector problems in quantum chemistry. An automatically adaptive, single-vector, iterative diagonalization method was alsoâ€¦ (More)

We implement and compute the density functional nonadditive three-body dispersion interaction using a combination of Tang-Karplus formalism and the exchange-dipole moment model of Becke and Johnson.â€¦ (More)