Malaspina Lorraine A, Genoni Alessandro, Grabowsky Simon
Universität Bern, Departement für Chemie, Biochemie und Pharmazie, Freiestrasse 3, 3012 Bern, Switzerland.
Universität Bremen, Fachbereich 2 - Biologie/Chemie, Institut für Anorganische Chemie und Kristallographie, Leobener Strasse 3, 28359 Bremen, Germany.
J Appl Crystallogr. 2021 Apr 16;54(Pt 3):987-995. doi: 10.1107/S1600576721002545. eCollection 2021 Jun 1.
In quantum crystallography, theoretical calculations and crystallographic refinements are closely intertwined. This means that the employed software must be able to perform both quantum-mechanical calculations and crystallographic least-squares refinements. So far, the program is the only one able to do that. The interface described herein deals with this issue since it interfaces dedicated quantum-chemical software (the widely used package and the specialized program) with the refinement capabilities of . Three different flavours of quantum-crystallographic refinements of the dipetide glycyl-l-threonine dihydrate are presented to showcase the capabilities of : Hirshfeld atom refinement (HAR), HAR-ELMO, namely HAR coupled with extremely localized molecular orbitals, and X-ray constrained wavefunction fitting.
在量子晶体学中，理论计算和晶体学精修紧密相连。这意味着所使用的软件必须能够同时进行量子力学计算和晶体学最小二乘精修。到目前为止，该程序是唯一能够做到这一点的。本文所述的接口解决了这个问题，因为它将专用的量子化学软件（广泛使用的 包和专门的 程序）与 的精修功能相连接。展示了 的功能，给出了二肽甘氨酰 - L - 苏氨酸二水合物的三种不同类型的量子晶体学精修： Hirshfeld原子精修（HAR）、HAR - ELMO，即HAR与极局域分子轨道相结合，以及X射线约束波函数拟合。
