MOLCAS:: a program package for computational chemistry
MOLCAS:: a program package for computational chemistry
复制标题
DOI：
10.1016/s0927-0256(03)00109-5
复制
发表时间：
2003-10-01
影响因子：
3.3
通讯作者：
Seijo, L
中科院分区：
文献类型：
--
作者：
Karlström, G;Lindh, R;Seijo, L
程序系统MOLCAS是一个用于计算气体、液体或固相中分子系统的电子和结构性质的软件包。它包含了许多现代量子化学方法，用于研究基态和激发态的电子结构。大分子环境可以通过量子化学和分子力学的组合来建模。还可以使用模型势来描述晶体材料。溶剂效应可以用连续介质模型来处理，也可以将量子化学计算与分子动力学或蒙特-卡罗模拟相结合来处理。MOLCAS特别适用于处理具有复杂电子结构的系统，其中最简单的量子化学模型不起作用。这些特点加上相对论效应的加入，使得有可能以良好的精度处理包括来自整个周期系统的原子的系统。MOLCAS具有平衡、过渡态、锥形交叉等几何优化的有效方法，这有利于激发态能量表面、光谱学和光化学过程的研究。(C)2003 Elsevier B.V.保留所有权利。
The program system MOLCAS is a package for calculations of electronic and structural properties of molecular systems in gas, liquid, or solid phase. It contains a number of modern quantum chemical methods for studies of the electronic structure in ground and excited electronic states. A macromolecular environment can be modeled by a combination of quantum chemistry and molecular mechanics. It is further possible to describe a crystalline material using model potentials. Solvent effects can be treated using continuum models or by combining quantum chemical calculations with molecular dynamics or Monte-Carlo simulations.MOLCAS is especially adapted to treat systems with a complex electronic structure, where the simplest quantum chemical models do not work. These features together with the inclusion of relativistic effects makes it possible to treat with good accuracy systems including atoms from the entire periodic system. MOLCAS has effective methods for geometry optimization of equilibria, transition states, conical intersections, etc. This facilitates studies of excited state energy surfaces, spectroscopy, and photochemical processes. (C) 2003 Elsevier B.V. All rights reserved.