source:
ThirdParty/mpqc_open/src/bin/mpqc/mpqcover.dox@
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| 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 | */ |
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