软件包：mopac（22.1.1-2）
Molecular Orbital PACkage (MOPAC)
MOPAC is a general-purpose semiempirical molecular orbital package for the study of solid state and molecular structures and reactions.
The semiempirical Hamiltonians MNDO, AM1, PM3, PM6, RM1, MNDO-d and PM7 are used in the electronic part of the calculation to obtain molecular orbitals, the heat of formation and its derivative with respect to molecular geometry.
Using these results MOPAC calculates the vibrational spectra, thermodynamic quantities, isotopic substitution effects and force constants for molecules, radicals, ions, and polymers. For studying chemical reactions, a transition state location routine and two transition state optimizing routines are available. For users to get the most out of the program, they must understand how the program works, how to enter data, how to interpret the results, and what to do when things go wrong.
其他与 mopac 有关的软件包
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- 或者 libblas.so.3
- 本虚包由这些包填实： libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.34)
- GNU C 语言运行库：共享库
同时作为一个虚包由这些包填实： libc6-udeb
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- dep: libgcc-s1 (>= 4.0)
- GCC 支持库
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- dep: libgfortran5 (>= 10)
- Runtime library for GNU Fortran applications
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- dep: libgomp1 (>= 4.2.1)
- GCC OpenMP（GOMP）支持库
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- 或者 liblapack.so.3
- 本虚包由这些包填实： liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
下载 mopac
| 硬件架构 | 软件包大小 | 安装后大小 | 文件 |
|---|---|---|---|
| amd64 | 1,974.1 kB | 9,977.0 kB | [文件列表] |
| arm64 | 1,726.1 kB | 9,354.0 kB | [文件列表] |
| armel | 1,821.1 kB | 10,460.0 kB | [文件列表] |
| armhf | 1,741.8 kB | 8,368.0 kB | [文件列表] |
| i386 | 1,793.1 kB | 10,484.0 kB | [文件列表] |
| mips64el | 1,654.9 kB | 10,266.0 kB | [文件列表] |
| ppc64el | 1,851.6 kB | 10,315.0 kB | [文件列表] |
| s390x | 1,997.8 kB | 10,904.0 kB | [文件列表] |