套件：mpqc（2.3.1-22 以及其他的） [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: 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, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.34)
- 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: libevent-core-2.1-7t64 (>= 2.1.8-stable)
- Asynchronous event notification library (core)
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- dep: libevent-pthreads-2.1-7t64 (>= 2.1.8-stable)
- Asynchronous event notification library (pthreads)
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- dep: libgcc-s1 (>= 3.0)
- GCC 支援函式庫
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- dep: libgfortran5 (>= 8)
- Runtime library for GNU Fortran applications
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- dep: libhwloc15 (>= 2.10.0)
- Hierarchical view of the machine - shared libs
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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, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libopenmpi3t64 (>= 4.1.6)
- high performance message passing library -- shared library
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- dep: libsc-data (= 2.3.1-22)
- 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 (>= 13.1)
- GNU Standard C++ Library v3
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- dep: mpi-default-bin
- Standard MPI runtime programs (metapackage)
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- dep: zlib1g (>= 1:1.1.4)
- 壓縮函式庫 - 跑程式時用(runtime)
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- sug: mpqc-support
- Massively Parallel Quantum Chemistry Program (support tools)