标杆管理
工作流程
水准点(测量)
计算机科学
软件
构象异构
高斯分布
集合(抽象数据类型)
自动化
能量(信号处理)
计算科学
数据挖掘
计算化学
化学
分子
数据库
数学
工程类
统计
程序设计语言
机械工程
营销
业务
大地测量学
有机化学
地理
作者
Rodrigo A. Cormanich,Gabriel D. da Silva
标识
DOI:10.1021/acs.jcim.4c00250
摘要
This work reports on new software for automatic conformer energy benchmarking calculations for flexible molecules. The software workflow consists of four parts: conformational search, preoptimization, optimization, and frequency calculations at a higher level and last calculations using several theoretical levels. The software was written to be user-friendly and versatile to be used by nonexperts in computational chemistry. Any theoretical levels available in either Gaussian 16 or ORCA 5 may be applied in the benchmarking study. The workflow will automatically run conformational search calculations and deal with conformers that converge to the same minimum and those that show a negative frequency. At the end of the workflow, the user will have the mean absolute deviations and the most accurate method/DFT functional and basis set in comparison to the benchmark to be applied for the molecular system of interest. Case examples are given at the end of the paper that may help users to get insight into the software's main features.
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