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[ 原始碼: mpqc  ]

套件:mpqc(2.3.1-19)

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Massively Parallel Quantum Chemistry Program

MPQC is an ab-inito quantum chemistry program. It is especially designed to compute molecules in a highly parallelized fashion.

It can compute energies and gradients for the following methods:

 * Closed shell and general restricted open shell Hartree-Fock (HF)
 * Density Functional Theory (DFT)
 * Closed shell second-order Moeller-Plesset perturbation theory (MP2)

Additionally, it can compute energies for the following methods:

 * Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12)
 * Second order open shell pertubation theory (OPT2[2])
 * Z-averaged pertubation theory (ZAPT2)

It also includes an internal coordinate geometry optimizer.

MPQC is built upon the Scientific Computing Toolkit (SC).

標籤: 領域: 化學, 物理學, 實做語言: implemented-in::c++, interface::commandline, 使用者介面: Graphical User Interface, interface::x11, role::program, 範圍: 實用程式, Interface Toolkit: GTK, X 視窗系統: 應用程式

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