TY - JOUR
T1 - Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree-Fock Method Based on the Infinite-Order Douglas-Kroll-Hess Relativistic Hamiltonian with Local Unitary Transformation
AU - Nakajima, Yuya
AU - Seino, Junji
AU - Nakai, Hiromi
N1 - Funding Information:
This study was supported in part by the Strategic Programs for Innovative Research (SPIRE); Ministry of Education Culture, Sports, Science and Technology (MEXT); and the Computational Materials Science Initiative (CMSI), Japan; by the MEXT program Elements Strategy Initiative to Form Core Research Center (since 2012), MEXT, Japan; and by Core Research for Evolutional Science and Technology (CREST) Program Theoretical Design of Materials with Innovative Functions Based on Relativistic Electronic Theory of Japan Science and Technology Agency (JST). J.S. is grateful to the Japan Society for the Promotion of Science (JSPS) for a Research Fellowship. Y.N. is grateful for Early Bird grant for young researchers at the Research Institute for Science and Engineering (RISE) of Waseda University.
Publisher Copyright:
© 2016 American Chemical Society.
PY - 2016/5/10
Y1 - 2016/5/10
N2 - An analytical energy gradient for the spin-dependent general Hartree-Fock method based on the infinite-order Douglas-Kroll-Hess (IODKH) method was developed. To treat realistic systems, the local unitary transformation (LUT) scheme was employed both in energy and energy gradient calculations. The present energy gradient method was numerically assessed to investigate the accuracy in several diatomic molecules containing fifth- and sixth-period elements and to examine the efficiency in one-, two-, and three-dimensional silver clusters. To arrive at a practical calculation, we also determined the geometrical parameters of fac-tris(2-phenylpyridine)iridium and investigated the efficiency. The numerical results confirmed that the present method describes a highly accurate relativistic effect with high efficiency. The present method can be a powerful scheme for determining geometries of large molecules, including heavy-element atoms.
AB - An analytical energy gradient for the spin-dependent general Hartree-Fock method based on the infinite-order Douglas-Kroll-Hess (IODKH) method was developed. To treat realistic systems, the local unitary transformation (LUT) scheme was employed both in energy and energy gradient calculations. The present energy gradient method was numerically assessed to investigate the accuracy in several diatomic molecules containing fifth- and sixth-period elements and to examine the efficiency in one-, two-, and three-dimensional silver clusters. To arrive at a practical calculation, we also determined the geometrical parameters of fac-tris(2-phenylpyridine)iridium and investigated the efficiency. The numerical results confirmed that the present method describes a highly accurate relativistic effect with high efficiency. The present method can be a powerful scheme for determining geometries of large molecules, including heavy-element atoms.
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U2 - 10.1021/acs.jctc.5b00928
DO - 10.1021/acs.jctc.5b00928
M3 - Article
AN - SCOPUS:84969677877
SN - 1549-9618
VL - 12
SP - 2181
EP - 2190
JO - Journal of chemical theory and computation
JF - Journal of chemical theory and computation
IS - 5
ER -