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liqian131

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[求助] 求助:下面一句话(分子模拟相关)的英译汉,多谢 已有1人参与

The 6–311++G** basis set was employed to carry out the DFT-B3PW91 (Becke’s three parameter functional with the non-local correlation provided by the Perdew 91 expression) calculations.
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月只蓝

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【答案】应助回帖

这段话应该是讲运行模拟之前的参数设置,
基组设置( basis set)为6–311++G**
交换相关能函数设置为 B3PW91, PW91是很著名的交换相关能函数。
MATLAB、MS小问题、普通问题请发帖求助!时间精力有限,恕不接受无偿私信求助。
2楼2014-05-30 19:22:39
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