[ 原始碼: mpqc ]
套件:mpqc(2.3.1-19)
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: libblas3
- Basic Linear Algebra Reference implementations, shared library
- 或者 libblas.so.3
- 本虛擬套件由這些套件填實: libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base
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- dep: libc6 (>= 2.4)
- 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-udeb
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- dep: libgcc1 (>= 1:3.5)
- GCC 支援函式庫
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- dep: libgfortran5 (>= 8)
- Runtime library for GNU Fortran applications
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- dep: libint1
- Evaluate the integrals in modern atomic and molecular theory
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- 或者 liblapack.so.3
- 本虛擬套件由這些套件填實: libatlas3-base, liblapack3, libopenblas-base
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- dep: libopenmpi3
- high performance message passing library -- shared library
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- dep: libsc-data (= 2.3.1-19)
- Scientific Computing Toolkit (basis set and atom data)
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- dep: libsc7v5
- Scientific Computing Toolkit (library)
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- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3
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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)