Molecular geometries from spin Hamiltonian calculations through simultaneous optimization of geometry and wave function

Numerical sensitivity of trajectories ac

Numerical sensitivity of trajectories across conformational energy hypersurfaces from geometry optimized molecular orbital calculations: AM1, MNDO, and MINDO/3

✍ Donald B. Boyd; David W. Smith; James J. P. Stewart; Erich Wimmer 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 913 KB

The monocyclic p-lactam ~[4(S)-methyl-2-oxo-1-azetidinyllthialacetic acid was studied by the semiempirical molecular orbital methods AM1, MNDO, and MIND0/3. Using the reaction coordinate option in the program MOPAC on VAX and Cray X-MP computers, the potential energy curve was calculated for rotatio