RT。最近在用MLGAUSS算BMC-CCSD,总是不成功。提示错误。麻烦用过的同学给予一下安装的细节指导。看...
BJ Lynch,Y Zhao,DG Truhlar.The 6-31B(d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient correlation methods. Journal of Physical Chemistry A . 2005Lynch, B. J.; Zhao, Y.; Truhlar, D. G. The 6-31B(d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient ...
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