http://sobereva.com/388 现在GFN-xTB的新一代GFN2-xTB的手稿已经被上传到了ChemRxiv，https://...
但学生的电脑上就不行，gfn1部分成功，部分失败，一半对一半错，（gfn0全部成功，gfn2全部失败），不...
gfn2_calculation这个接口在calculator.f90中,顾名思义,它进行的是gfn2计算。 代码语言:javascript 代码运行次数:0 运行 AI代码解释 subroutinegfn2_calculation(iunit,env,opt,mol,gfn,pcem,wfn,hl_gap,energy,gradient)iunit:fortran 文件的Unit号,指定输出到指定文件中。env:与操作系统环境有关的,例如当前目录、host...
50/56 Test#50: xtb/GFN0-xTB ... Passed 0.54 secStart 51: xtb/GFN1-xTB 51/56 Test#51: xtb/GFN1-xTB ... Passed 1.08 secStart 52: xtb/GFN2-xTB/GBSA 52/56 Test#52: xtb/GFN2-xTB/GBSA ... Passed 0.92 secStart 53: xtb/GFN2-FF 53/56 Test#53: xtb/GFN2-FF ... Passed 0.17...
两种方法算出的 B-N 键长都是 1.451 Å, 完全一致(毕竟 xtb 主族元素参数拟合得好啊),但是层间距有一些偏差。GFN1-xTB 得到的层间距是 3.113 Å,PBE-D3 得到的是 3.377 Å,就这个性价比来说,不算太离谱。期待未来 GFN2-xTB 支持周期性体系之后的表现。
GFN2-xTBB97-3cCyclodextrinUD-APARMCarvacrolThymolThymol and carvacrol belong to the class of terpenoids that usually contribute to the flavor, color, and development of plants, and their complexation with CD has been recently reported. Due to their structural similarities, including such guests in ...
xtb程序默认用的是GFN1-xTB理论,如果想用原理上更好的GFN2-xTB,可以将上述调用时的参数里加上--gfn 2来改用之。 最后,xtb.sh如下调用笔者自编的extderi程序产生OutputFile文件。对应的源代码extderi.f90也很简单,就不解释了 ./extderi $3 $atoms $derivs extderi会读取xtb运行后在当前目录下产生的gradient...
这种所谓的GFN2-xTB方法的本质新颖之处在于,它通过累积原子多极矩的短程阻尼相互作用,包含了各向异性的二阶密度波动效应。在没有显着增加计算需求的情况下,这将导致经验不足且整体上更合理的方法,该方法不需要任何经典的卤素或氢键校正,并且仅依赖于全局参数和特定于元素的参数(适用于ra,Z= 86)。此外,依赖于原子...
On the other hand, the use of the B97-3c/def2-TZVPP in conjunction with the set of systems selected by GFN2-xTB (ALPB) must be further investigated since the experimental trend was obtained only with a basis in the difference in electronic energies. 展开 关键词: GFN2-xTB B97-3c ...
Feature release with new GPU acceleration, improved ALPB parameters, better optimizer settings and options, and general performance improvements for GFN1-xTB and GFN2-xTB. Thanks to Sebastian Spicher (@sespic), Marcel Müller (@marcelmbn), Hagen Neugebauer (@haneug), Thomas Rose (@Thomas3R),...