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2 xtb软件可用半经验量子力学方法（semiempirical quantum mechanical methods） GFNn-xTB,可做单点计算，结构优化，振动频率， 分子动力学模拟 等，软件的在线手册地址为xtb doc 2021 documentation
- xtb 6. 5. 0 发布了（2024更新6. 7. 0） - 量子化学 (Quantum Chemistry) - 计算化学公社
官网重新更新了 6 6 0 win版的xtb程序。我试了几个任务都没啥问题。 压缩包里我把crest直接放进去了。直接设置好环境变量就可以用了。 链接：https: pan baidu com s 1gJrTxwvr15N6GQzc-7kKcw?pwd=v5bm 提取码：v5bm ***** ***** 03 16 2022更新 官网已经删除预编译的6 6 0 win版xtb程序
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