1. Acetone, ab initio calculations
2. Propionaldehyde: ab initio and semi-empirical calculations
3. The original program (MM2(77)) is available from the Quantum Chemistry Program Exchange (QCPE), Indiana University, Bloomington, IN 47405, Program 395. The latest version of MM2, referred to as MM2(91), is available to academic users from QCPE, and to commercial users from Tripos Associates, 1699 South Hanley Road, St. Louis, MO 63144. The MM3 program is available to all users from the Technical Utilization Corporation, Incorporated, 235 Glen Village Court, Powell, OH 43065, and to commercial users only from Tripos Associates, 1699 South Hanley Road, St. Louis, MO 63144, and to academic users only from the QCPE, Indiana University, Bloomington, IN 47405. The current version is available to run on most types of computers, and interested parties should contact one of the distributors directly. The current version of MM3 (as of April 93) is called MM3(92). It does not contain the routines for the calculations described in the present work. These routines will be included in the next release, provisionally called MM3(94).
4. Molecular mechanics force-field parameterization procedures