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18735393194

新虫 (初入文坛)


[求助] 过渡金属,泛函 已有1人参与

请问:计算过渡金属一般都用什么泛函?
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beefly

专家顾问 (职业作家)

地沟油冶炼专家

分子领域用杂化泛函,周期体系用+U
beefly《西太平洋大学现代英汉词典》[bi:fli]牛肉一般地
2楼2017-11-01 08:10:22
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papaxia

至尊木虫 (著名写手)

【答案】应助回帖

感谢参与,应助指数 +1
赝势基组用的比较多lanl2dz,sdd等,可以查看文献
3楼2017-11-01 13:33:27
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