Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Letters (Selected Paper)
Implementation of Efficient Two-component Relativistic Method Using Local Unitary Transformation to GAMESS Program
Yuya NAKAJIMAJunji SEINOMichael W. SCHMIDTHiromi NAKAI
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2016 Volume 15 Issue 3 Pages 68-70

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Abstract

This Letter provides an implementation of an efficient and accurate relativistic method based on the infinite-order two-component scheme with the local unitary transformation (LUT-IOTC) to the GAMESS program. The sample input and major capabilities in GAMESS are shown as well as the accuracies and efficiencies in energy and analytical energy gradient calculations. The scheme realizes calculations of molecules containing heavy elements with four-component relativistic accuracy and the non-relativistic computational cost.

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© 2016 Society of Computer Chemistry, Japan
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