Publication: High performance global exploration of isomers and isomerization channels on quantum chemical potential energy surface of H5C2NO2
High performance global exploration of isomers and isomerization channels on quantum chemical potential energy surface of H5C2NO2
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Ohno, K., Kishimoto, N., Iwamoto, T., Satoh, H., & Watanabe, H. (2021). High performance global exploration of isomers and isomerization channels on quantum chemical potential energy surface of H5C2NO2. Journal of Computational Chemistry, 42(3), 192–204. https://doi.org/10.1002/jcc.26446
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High performance global exploration of isomers and isomerization channels on the quantum chemical potential energy surface (PES) is performed for H5C2NO2 by using the scaled hypersphere search‐anharmonic downward distortion following (SHS‐ADDF) method. A multi‐node operation, NeoGRRM, has achieved high performance exploration calculations for the large system by submitting SHS‐ADDF sub‐jobs into many cores in parallel and unifying the results of sub‐jobs into the total lists of the main‐job. Global exploration of equilibrium (EQ) and
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- Ohno, Koichi
- Kishimoto, Naoki
- Iwamoto, Takeaki
- Satoh, Hiroko
- Watanabe, Hiromasa
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Ohno, K., Kishimoto, N., Iwamoto, T., Satoh, H., & Watanabe, H. (2021). High performance global exploration of isomers and isomerization channels on quantum chemical potential energy surface of H5C2NO2. Journal of Computational Chemistry, 42(3), 192–204. https://doi.org/10.1002/jcc.26446