MOPAC
Contact: Nina Jeliazkova
Categories: Descriptor calculation
Exposed methods:
| mopac | |
|---|---|
| Input: | |
| Output: | |
| Input format: | Mopac DAT files |
| Output format: | Mopac OUT files |
| User-specified parameters: | MOPAC options, as per specification |
| Reporting information: | |
Description:
Background (publication date, popularity/level of familiarity, rationale of approach, further comments)
MOPAC (Molecular Orbital PACkage) was started in 1981, and has been under
continuous development since then. MOPAC 7.1 is a FORTRAN 90 version of MOPAC 7.
It supports the methods: MNDO, AM1, and PM3, as well as Sparkle/AM1 for the
lanthanides. All published NDDO parameter sets are supported.
Comments (including reviews)
Newer versions with extended functionality are available under dual academic/commercial licenses.
Type of Descriptor:
Semiempirical quantum chemistry descriptors based on Dewar and Thiel's NDDO
approximation.
Interfaces:
Priority: Low
Development status:
Homepage: http://openmopac.net/
Dependencies:
Technical details
Data: No
Software: Yes
Programming language(s):
Operating system(s):
Input format: Mopac DAT files
Output format: Mopac OUT files
License:
