Linux command
mopac 命令
文件
复制后可按需替换文件名、目录或参数。
常用示例
Run a calculation from an input file
mopac [path/to/input_file.mop]
Run a calculation with a .dat input file
mopac [path/to/input_file.dat]
Resume a calculation from an .arc archive file
mopac [path/to/input_file.arc]
说明
MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program for computational chemistry calculations. It implements various methods based on the NDDO (Neglect of Diatomic Differential Overlap) approximation developed by Dewar and Thiel. The program reads molecular geometry and calculation parameters from input files (.mop, .dat, or .arc) and performs electronic structure calculations, geometry optimizations, transition state searches, and property predictions. Output files (.out for main results, .arc for archival data) are written to the same directory as the input file, not the working directory. No keywords are required; the default behavior is a geometry relaxation using the PM7 method. Common methods include PM7, PM6, AM1, and MNDO for calculating molecular properties, reaction energies, and optimized geometries.
FAQ
What is the mopac command used for?
MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program for computational chemistry calculations. It implements various methods based on the NDDO (Neglect of Diatomic Differential Overlap) approximation developed by Dewar and Thiel. The program reads molecular geometry and calculation parameters from input files (.mop, .dat, or .arc) and performs electronic structure calculations, geometry optimizations, transition state searches, and property predictions. Output files (.out for main results, .arc for archival data) are written to the same directory as the input file, not the working directory. No keywords are required; the default behavior is a geometry relaxation using the PM7 method. Common methods include PM7, PM6, AM1, and MNDO for calculating molecular properties, reaction energies, and optimized geometries.
How do I run a basic mopac example?
Run `mopac [path/to/input_file.mop]` in a terminal, then adjust file names, paths, flags, or remote targets for your system.
Where can I find more mopac examples?
This page includes 3 examples for mopac, plus related commands for nearby Linux tasks.