THE DEVELOPMENT OF A PROGRAM VISUALIZING RESULTS OF VIBRATIONAL ANALYSIS CALCULATION USING AB-INITIO MOLECULAR-ORBITAL METHOD

We developed a computer program MOLCAT to visualize results of vibrati onal analysis calculation. This program can treat Z-matrix used in ab initio molecular orbital calculation, and shows the vibrational mode a s arrows with the molecular structure. We applied this program to show transition vectors of the intramolecular inversion of ammonia and the water exchange reaction of hexaaquacalcium(II). We are preparing to d istribute MOLCAT as a free software.