Demel Ondrej, Pittner Jirí
J Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejskova 3, Prague 8, Czech Republic.
J Chem Phys. 2008 Mar 14;128(10):104108. doi: 10.1063/1.2832865.
We have developed an efficient implementation of the multireference Brillouin-Wigner coupled cluster method with full iterative treatment of connected singles, doubles, and triples. Its computational costs are too high for applications to larger molecules; however, it can be used as a useful tool for benchmarking approximate methods. Performance of the method has been tested on the ground and low-lying excited states of the oxygen molecule and on the singlet-triplet gap in methylene; the results are in good agreement with experimental data.
我们已经开发出一种多参考布里渊-维格纳耦合簇方法的高效实现，该方法对连接的单、双、三激发进行完全迭代处理。其计算成本对于应用于更大的分子来说过高；然而，它可以用作评估近似方法的有用工具。该方法的性能已在氧分子的基态和低激发态以及亚甲基的单重态-三重态能隙上进行了测试；结果与实验数据吻合良好。
