Accurate and fast treatment of large molecular systems: Assessment of CEPA and pCCSD within the local pair natural orbital approximation

作者：Schwabe Tobias^*

来源：Journal of Computational Chemistry, 2012, 33(26): 2067-2072.

DOI：10.1002/jcc.23042

• post-Hartree-Fock methods
• local pair natural orbitals
• computational thermochemistry
• high accuracy for large systems

The local pair natural orbital approach, which has been combined with two post-HartreeFock methods, CEPA-1 and pCCSD-1a, recently, is assessed for its applicability to large real-world problems without abundant computing resources. Test cases are selected based on being representative for computational chemistry problems and availability of reliable reference data. Both methods show a good performance and can be applied easily to systems of up to 100 atoms when very accurate energies are sought after. A considerable demand for basis sets of good quality has been identified and practical guidelines to satisfy this are mapped out.

• 出版日期2012-10-5
• 单位上海生物信息技术研究中心