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This user guide focuses on the semiempirical quantum mechanical methods GFNn-xTB, their descendants, and corresponding composite schemes as implemented in the xtb (extended tight binding) program package.

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2020年7月17日 · xtb可以拿来做蛋白等生物体系，这种体系往往用pdb格式的坐标文件，但用xtb做优化或动力学后的轨迹文件都是xyz格式的，丢失了残基等信息。 虽然优化之后还顺带输出了 ...,计算化学公社

2021年2月2日 · xTB的GFN2方法最佳计算核心数大约是12-14核左右，但是如果追求极致速度可以上到18-20核，在往上速度可能会不升反降。另外xTB是吃内存大户，建议大家内存插满，或者想办法简化自己的体系。

This is the offical repository of the xtb program package developed by the Grimme group in Bonn. Installation Statically linked binaries (Intel Compiler) can be found at the latest release page , a version for Linux (Intel 18.0.2, GLIBC 2.19) and Windows (Intel 2022) is provided.

2018年5月29日 · 要想将Gaussian和xtb联用，关键就是要恰当编写xtb.sh，使得这个脚本可以基于InputFile里的信息去调用xtb计算出当前结构下的能量、受力、Hessian，并按照Gaussian要求的格式转化出OutputFile文件。