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过去的几十年中，密度泛函理论(DFT)1 在整个计算化学及相关领域中一直扮演着极为重要的角色。因其很好的兼顾了研究中的效率与精度问题，故在理论计算的各个领域中应用广泛。
XYG3型泛函二阶解析梯度的推导
【摘 要】
：
过去的几十年中，密度泛函理论(DFT)1 在整个计算化学及相关领域中一直扮演着极为重要的角色。因其很好的兼顾了研究中的效率与精度问题，故在理论计算的各个领域中应用广泛
【机 构】
：
复旦大学化学系 上海市杨浦区邯郸路220 号复旦大学 200433
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年期
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