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NTChem-mini | ||
============= | ||
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* version: 1.1 (based on NTChem/RI-MP2 dated 2014/10/31) | ||
* update: 2014/12/28 (bug fix rimp2_rmp2energy_incore_v_mpiomp.F90) | ||
* version: 1.2 (based on NTChem/RI-MP2 dated 2014/10/31) | ||
* update: 2019/3/20 (Web address for the separate large data sets changed) | ||
* contact: [email protected] | ||
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About NTChem and NTChem-mini | ||
-------------------------------- | ||
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NTChem is a high-performance software package for the molecular electronic | ||
structure calculation for general purpose on the K computer. | ||
It is a comprehensive new software of ab initio quantum chemistry made in AICS | ||
It is a comprehensive new software of ab initio quantum chemistry made in R-CCS | ||
from scratch. | ||
NTChem contains not only standard quantum chemistry approaches but our own | ||
original approaches. NTChem is expected to be a useful tool in various | ||
computational studies for large and complicated molecular systems. | ||
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For more details, see NTChem official webpage | ||
<http://labs.aics.riken.jp/nakajimat_top/ntchem_e.html> . | ||
<http://molsc.riken.jp/ntchem_e.html> . | ||
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NTChem-mini includes a subset of NTChem known as NTChem/RI-MP2 that includes | ||
the efficient scheme to account for the electron correlations based on the | ||
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A separate file containing the molecular data suitable for such performance | ||
test has been made available for downloading from the following site. | ||
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http://hpci-aplfs.aics.riken.jp/fiber/ntchem-mini/ntchem-data-perf.tar.gz | ||
https://hpci-aplfs.r-ccs.riken.jp/fiber/ntchem-mini/ntchem-data-perf.tar.gz | ||
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#### Setting up the performance test data | ||
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The License term of NTChem-mini is provided in the BSD 2-Clause License. | ||
Please refer to "LICENSE" file included in the NTChem-mini package. | ||
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Copyright (c) 2012-2014, Computational Molecular Science Research Team, | ||
RIKEN Advanced Institute for Computational Science | ||
Copyright (c) 2012-2019, Computational Molecular Science Research Team, | ||
RIKEN Center for Computational Science | ||
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NTChem/RI-MP2 | ||
Michio Katouda (RIKEN, AICS) ([email protected]) (Oct.2011-) | ||
Takahito Nakajima (RIKEN, AICS) ([email protected]) (Oct.2011-) | ||
Michio Katouda (RIKEN, R-CCS) ([email protected]) (Oct.2011-Mar.2017) | ||
Takahito Nakajima (RIKEN, R-CCS) ([email protected]) (Oct.2011-) |