http://bbs.keinsci.com/thread-19293-1-1.html http://muchong.com/t-12839562-1

第一原理計算入門 Gaussian (励起状態計算)

http://www.goscience.cn/article/articleInfo?type=2&id=241 WebbConvergence in Hartree-Fock Calculations. The convergence of Hartree-Fock SCF calculations depends on a series of options. All of these have sensible defaults which … think of them at all

CCL:G: incremental and nonincremental Fock matrix

http://muchong.com/html/200812/1079428.html Webbnol) maxdisk=2GB geom=connectivity scf=noincfock. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal … Webb3 apr. 2024 · 我自己跑了一下你的输入（→_→其实只是为了收集奇怪的错误），从右上角可以看出你的SCF却有收敛趋势，可以考虑从当前结构开始计算(如果当前结构合理)， … think of things above verse