A computational quantum chemistry package
License: GNU General Public License v3.0
您好，我看您的自洽场是将新的密度矩阵和旧的密度矩阵按照4：1混合来加速收敛的，且您的初始猜想似乎用的是hcore，这样会不会对于很多体系都不收敛或收敛很慢。
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