Fragment molecular orbital method: an approximate computational method for large molecules

摘要: Abstract We propose an approximate molecular orbital (MO) method for calculating large molecules such as proteins. Our assigns the electrons of to fragments, and MOs fragments fragment pairs are calculated obtain total energy molecule. The avoids MO calculation whole molecule is expected reduce computational time drastically molecules. Numerical calculations were performed on propane, propanol methylacetamide demonstrate accuracy method. optimized geometries energies in good agreement with those from ab initio calculations.