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MONSTERGAUSS是当前国际量子化学从头算(ab initio)中最先进的程序之一,它是加拿大多伦多大学的M.R.Peterson博士和R.A.Poirier博士在GAUSSIAN-80的基础上充实完善而于1981年写成的,通常又称之为GAUSSLAN-81。它在性能上比GAUSSIAN-80更佳。MONSTERGAUSS是一个多功能计算程序,它可以做单点能量计算,位能扫描,几何优化。它自备多种基组并可做基组优化。能做限制性闭壳的SCF计算及开壳的RHF计算,又能做非限制性开壳的UHF计算。可以做分子轨道定域化计算和各种
MONSTERGAUSS is one of the most advanced programs in current ab initio. It was written in 1981 by Dr. MR Peterson and Dr. RAPoirier of the University of Toronto in Canada, based on the GAUSSIAN-80, Also known as GAUSSLAN-81. It is better than GAUSSIAN-80 in performance. MONSTERGAUSS is a multi-functional calculation program, it can do single-point energy calculation, bit scanning, geometric optimization. It comes with a variety of basic groups and can do basic optimization. Can do SCF calculation of closed shell and open shell RHF calculation, but also can do unrestricted open shell UHF calculation. Molecular orbital localization can be calculated and various