老师，第二步用GFN0-xTB优化会导致漏掉一些能量更低的构象。如果跳过第二步直接第三步用GFN2-xTB在...
Refactoring of xTB code and input. TODO gfn0-xTB/D4 charge propagation for MD and geoopt better iterative solver integrate in linear scaling solver (project with Harris functionals) Displacement field QM/MM
接着用molclus调用xtb在GFN0-xTB下做几何优化（iprog= 4，itask= 0，xtb_arg= "--gfn 0 --chr...
GFN0-xTB This repository contains a standalone implementation of the GFN0-xTB method (https://doi.org/10.26434/chemrxiv.8326202.v1), adapted from the xtb code. The default CMake and meson builds compile a statically linked library (libgfn0.a) that can be linked in other projects. main....
//bbs.keinsci.com/thread-16255-1-1.html做构象搜索时，在第二步用Molclus调用xtb在GFN0-xTB下做...
自己环境变量没配置好。比如export XTBPATH=/sob/xtb/share/xtb 因为xtb对于gfn0的参数没有编译进软件...
用GFN0-xTB、GFN1-xTB、GFN2-xTB重新优化，结果发现GFN0-xTB和GFN1-xTB结构更接近，而GFN2-xTB差别...