套件：mpqc（2.3.1-21） [debports]
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).
其他與 mpqc 有關的套件
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- dep: libc6.1 (>= 2.31)
- GNU C 函式庫：共用函式庫
同時作為一個虛擬套件由這些套件填實： libc6.1-udeb
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- dep: libopenmpi3 (>= 4.0.5)
- high performance message passing library -- shared library
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- dep: libsc-data (= 2.3.1-21)
- Scientific Computing Toolkit (basis set and atom data)
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- dep: libsc7v5 (>= 2.3.1)
- Scientific Computing Toolkit (library)
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- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3
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- dep: libunwind8
- library to determine the call-chain of a program - runtime
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- dep: mpi-default-bin
- Standard MPI runtime programs (metapackage)
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- sug: mpqc-support
- Massively Parallel Quantum Chemistry Program (support tools)