Candidate_v1.6.1
| Line | |
|---|
| 1 |
|
|---|
| 2 | /** \page mpqcover MPQC Overview
|
|---|
| 3 |
|
|---|
| 4 | The Massively Parallel Quantum Chemistry program (MPQC) computes
|
|---|
| 5 | the properties of molecules, <i>ab initio</i>, on a wide variety
|
|---|
| 6 | of computer architectures.
|
|---|
| 7 |
|
|---|
| 8 | MPQC can compute closed shell and general restricted open-shell
|
|---|
| 9 | Hartree-Fock energies and gradients, second order open-shell
|
|---|
| 10 | perturbation theory (OPT2[2]) and Z-averaged perturbation theory
|
|---|
| 11 | (ZAPT2) energies, and second order closed shell Moeller-Plesset
|
|---|
| 12 | perturbation theory energies and gradients. It also includes
|
|---|
| 13 | methods for optimizing molecules in either Cartesian or internal
|
|---|
| 14 | coordinates.
|
|---|
| 15 |
|
|---|
| 16 | MPQC is designed using object-oriented programming techniques and
|
|---|
| 17 | implemented in the C++ programming language.
|
|---|
| 18 |
|
|---|
| 19 | */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
