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mikami3heart committed Mar 20, 2019
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4 changes: 2 additions & 2 deletions LICENSE
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Copyright (c) 2013 Computational Molecular Science Research Team,
RIKEN Advanced Institute for Computational Science
Copyright (c) 2013-2019 Computational Molecular Science Research Team,
RIKEN Center for Computational Science
All rights reserved.

Redistribution and use in source and binary forms, with or without
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14 changes: 7 additions & 7 deletions README.md
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NTChem-mini
=============

* 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]

About NTChem and NTChem-mini
--------------------------------

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.

For more details, see NTChem official webpage
<http://labs.aics.riken.jp/nakajimat_top/ntchem_e.html> .
<http://molsc.riken.jp/ntchem_e.html> .

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.

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

#### 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.

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

4 changes: 2 additions & 2 deletions contributors
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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-)

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