Bhaskaran-Nair Kiran, Demel Ondrej, Pittner Jirí
J. Heyrovský Institute of Physical Chemistry, v.v.i., Academy of Sciences of the Czech Republic, Dolejskova 3, 18223 Prague 8, Czech Republic.
J Chem Phys. 2008 Nov 14;129(18):184105. doi: 10.1063/1.3006401.
We have formulated and implemented the multireference Mukherjee's coupled cluster method with connected singles, doubles, and perturbative triples [MR MkCCSD(T)] in the ACES II program package. Assessment of the new method has been performed on the first three electronic states of the oxygen molecule and on the automerization barrier of cyclobutadiene, where a comparison with other multireference CC treatments and with experimental data where available. The MR MkCCSD(T) method seems to be a promising candidate for an accurate, yet computationally tractable, treatment of systems where the static correlation plays an important role.
我们已在ACES II程序包中制定并实施了包含连接单激发、双激发和微扰三激发的多参考态穆克吉耦合簇方法[MR MkCCSD(T)]。已针对氧分子的前三个电子态以及环丁二烯的自动异构化势垒对该新方法进行了评估，在此与其他多参考态耦合簇处理方法以及可获取的实验数据进行了比较。MR MkCCSD(T)方法似乎是一种很有前景的候选方法，可用于精确且计算上易于处理地处理静态关联起重要作用的体系。
