Zsuzsanna É Mihálka1, Jozef Noga1

  • 1Department of Inorganic Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava, Mlynská dolina, Ilkovičova 6, SK-84215 Bratislava, Slovakia.

PubMed
概括

一种新的计算方法,即具有明确相关性的严格局部双质扰动理论 (SLGPT2-F12),改善了分子中电子相关性的描述. 这种方法提高了化学性质计算的准确性和基准趋同.

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