4.7 Article

A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions

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JOURNAL OF CHEMICAL PHYSICS
卷 151, 期 14, 页码 -

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AMER INST PHYSICS
DOI: 10.1063/1.5121006

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  1. U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program
  2. U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, Center for Predictive Simulation of Functional Materials
  3. National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility [DE-AC02-05CH11231]
  4. U.S. Department of Energy's National Nuclear Security Administration [DE-NA0003525]

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Recently, we developed a new method for generating effective core potentials (ECPs) using valence energy isospectrality with explicitly correlated all-electron (AE) excitations and norm-conservation criteria. We apply this methodology to the 3rd-row main group elements, creating new correlation consistent ECPs (ccECPs) and also deriving additional ECPs to complete the ccECP table for H-Kr. For K and Ca, we develop Ne-core ECPs, and for the 4p main group elements, we construct [Ar]3d(10)-core potentials. Scalar relativistic effects are included in their construction. Our ccECPs reproduce AE spectra with significantly better accuracy than many existing pseudopotentials and show better overall consistency across multiple properties. The transferability of ccECPs is tested on monohydride and monoxide molecules over a range of molecular geometries. For the constructed ccECPs, we also provide optimized DZ-6Z valence Gaussian basis sets. Published under license by AIP Publishing.

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