1. はじめに

Winmostar(TM)は量子化学計算、第一原理計算、分子動力学計算を効率的に操作できるグラフィカルユーザーインターフェースを提供します。 初期構造の作成、計算の実行から結果解析に至るまで、シミュレーションに必要な一通りの操作をWinmostar(TM)上で実施することができます。

1.1. 引用について

学会発表、論文などでWinmostar(TM)を使用して作成したデータを発表する際、Winmostar(TM)本体については、例えば以下の様に記載してください。

Winmostar V11, X-Ability Co. Ltd., Tokyo, Japan, 2024.

Winmostar(TM)が呼び出したソルバや各種補助プログラムの引用については、それぞれのソフトウエアの指示に従って下さい。

1.2. 本マニュアルの表記規則

本マニュアルは以下の表記規則に従っています:

Ctrl+A

キーボードのキーまたはキーの組み合せの操作を示します。

OK

ラベル、ボタンなど GUI に表示される文字列を示します。

ツール ‣ 環境設定 ‣ 基本 ‣ ライセンスコード

メニュー、タブなどをたどる流れを示します。上記の例は、 メニューから ツール ‣ 環境設定 とたどり、 開いたウィンドウの 基本 というタブをクリックし、その中にある ライセンスコード というラベルの付いたGUIのことを意味します。

wmset.ini , C\:winmos11\UserPref

ファイル名やディレクトリ名を示します。

ls /usr/local/bin

コマンドプロンプト、ターミナルで実行するコマンドを示します。

3.14159

GUI のテキストボックスへの入力を示します。

注釈

補足事項を示します。

警告

注意点を示します。

1.3. 使用しているライブラリ

Winmostarは一部の処理に下記のライブラリ・ソフトウェアを使用しています。

OpenCubegen
OpenCubegen
  Cube Generation for Gaussian, Gamess, and MOPAC packages

Author
  Mitsuo Shoji

  mitsuo.shoji@apchem.nagoya-u.ac.jp
  Home page: http://www.geocities.jp/dr_mitsuos/index.html

Copyright (c)
  All rights reserved. 2009- by Mitsuo Shoji
FermiSurfer
Copyright (c) 2014 Mitsuaki Kawamura

Permission is hereby granted, free of charge, to any person obtaining a
copy of this software and associated documentation files (the
“Software”), to deal in the Software without restriction, including
without limitation the rights to use, copy, modify, merge, publish,
distribute, sublicense, and/or sell copies of the Software, and to
permit persons to whom the Software is furnished to do so, subject to
the following conditions:

The above copyright notice and this permission notice shall be included
in all copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED “AS IS”, WITHOUT WARRANTY OF ANY KIND, EXPRESS
OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY
CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT,
TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE
SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
Abbrevia 5.0
https://www.mozilla.org/en-US/MPL/1.1/
TeeChart Standard
===============================================
 TeeChart Standard v2018
 Copyright (c) 1995-2018 by Steema Software.
 All Rights Reserved.
===============================================
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NOTICE TO USER: THIS IS A CONTRACT. BY CLICKING THE 'OK' BUTTON BELOW DURING INSTALLATION,
YOU ACCEPT ALL THE TERMS AND CONDITIONS OF THIS AGREEMENT.
===========================================

License Terms:
===============
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under the same company building(s).
-- For special licensing issues, volume discounts, integrations or redistribution please contact us at:
sales@steema.com

TeeChart Standard is royalty free under the following use conditions
==================================
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You can freely distribute the TeeChart evaluation version, located at our web site
http://www.steema.com
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Steema Software
www.steema.com
----------------------------------------------------------------------
Packmol 18.168
MIT License

Copyright (c) 2009-2018 Leandro Martínez, José Mario Martínez, Ernesto Birgin

Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.
libssh2 1.10.0
The BSD 3-Clause License

Copyright (c) 2004-2007 Sara Golemon <sarag@libssh2.org>
Copyright (c) 2005,2006 Mikhail Gusarov <dottedmag@dottedmag.net>
Copyright (c) 2006-2007 The Written Word, Inc.
Copyright (c) 2007 Eli Fant <elifantu@mail.ru>
Copyright (c) 2009-2019 Daniel Stenberg
Copyright (C) 2008, 2009 Simon Josefsson
All rights reserved.

Redistribution and use in source and binary forms,
with or without modification, are permitted provided
that the following conditions are met:

Redistributions of source code must retain the above
copyright notice, this list of conditions and the
following disclaimer.

Redistributions in binary form must reproduce the above
copyright notice, this list of conditions and the following
disclaimer in the documentation and/or other materials
provided with the distribution.

Neither the name of the copyright holder nor the names
of any other contributors may be used to endorse or
promote products derived from this software without
specific prior written permission.

THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND
CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES,
INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES
OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR
CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING,
BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE
USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY
OF SUCH DAMAGE.
openssl 1.0.2m
OpenSSL License and Original SSLeay License

OpenSSL License
---------------

====================================================================
Copyright (c) 1998-2018 The OpenSSL Project.  All rights reserved.

Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions
are met:

1. Redistributions of source code must retain the above copyright
   notice, this list of conditions and the following disclaimer.

2. Redistributions in binary form must reproduce the above copyright
   notice, this list of conditions and the following disclaimer in
   the documentation and/or other materials provided with the
   distribution.

3. All advertising materials mentioning features or use of this
   software must display the following acknowledgment:
   "This product includes software developed by the OpenSSL Project
   for use in the OpenSSL Toolkit. (http://www.openssl.org/)"

4. The names "OpenSSL Toolkit" and "OpenSSL Project" must not be used to
   endorse or promote products derived from this software without
   prior written permission. For written permission, please contact
   openssl-core@openssl.org.

5. Products derived from this software may not be called "OpenSSL"
   nor may "OpenSSL" appear in their names without prior written
   permission of the OpenSSL Project.

6. Redistributions of any form whatsoever must retain the following
   acknowledgment:
   "This product includes software developed by the OpenSSL Project
   for use in the OpenSSL Toolkit (http://www.openssl.org/)"

THIS SOFTWARE IS PROVIDED BY THE OpenSSL PROJECT ``AS IS'' AND ANY
EXPRESSED OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
PURPOSE ARE DISCLAIMED.  IN NO EVENT SHALL THE OpenSSL PROJECT OR
ITS CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT
NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION)
HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT,
STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED
OF THE POSSIBILITY OF SUCH DAMAGE.
====================================================================

This product includes cryptographic software written by Eric Young
(eay@cryptsoft.com).  This product includes software written by Tim
Hudson (tjh@cryptsoft.com).

Original SSLeay License
-----------------------

Copyright (C) 1995-1998 Eric Young (eay@cryptsoft.com)
All rights reserved.

This package is an SSL implementation written
by Eric Young (eay@cryptsoft.com).
The implementation was written so as to conform with Netscapes SSL.

This library is free for commercial and non-commercial use as long as
the following conditions are aheared to.  The following conditions
apply to all code found in this distribution, be it the RC4, RSA,
lhash, DES, etc., code; not just the SSL code.  The SSL documentation
included with this distribution is covered by the same copyright terms
except that the holder is Tim Hudson (tjh@cryptsoft.com).

Copyright remains Eric Young's, and as such any Copyright notices in
the code are not to be removed.
If this package is used in a product, Eric Young should be given attribution
as the author of the parts of the library used.
This can be in the form of a textual message at program startup or
in documentation (online or textual) provided with the package.

Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions
are met:
1. Redistributions of source code must retain the copyright
   notice, this list of conditions and the following disclaimer.
2. Redistributions in binary form must reproduce the above copyright
   notice, this list of conditions and the following disclaimer in the
   documentation and/or other materials provided with the distribution.
3. All advertising materials mentioning features or use of this software
   must display the following acknowledgement:
   "This product includes cryptographic software written by
    Eric Young (eay@cryptsoft.com)"
   The word 'cryptographic' can be left out if the rouines from the library
   being used are not cryptographic related :-).
4. If you include any Windows specific code (or a derivative thereof) from
   the apps directory (application code) you must include an acknowledgement:
   "This product includes software written by Tim Hudson (tjh@cryptsoft.com)"

THIS SOFTWARE IS PROVIDED BY ERIC YOUNG ``AS IS'' AND
ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
ARE DISCLAIMED.  IN NO EVENT SHALL THE AUTHOR OR CONTRIBUTORS BE LIABLE
FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS
OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION)
HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT
LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY
OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF
SUCH DAMAGE.

The licence and distribution terms for any publically available version or
derivative of this code cannot be changed.  i.e. this code cannot simply be
copied and put under another distribution licence
[including the GNU Public Licence.]
Delphi/Pascal Wrapper around the library "libssh2"
The BSD 4-clause License and Mozilla Public License 1.1

Copyright (c) 2004-2009, Sara Golemon <sarag@libssh2.org>
Copyright (c) 2009 by Daniel Stenberg
Copyright (c) 2010 Simon Josefsson <simon@josefsson.org>}
All rights reserved.

Redistribution and use in source and binary forms,
with or without modification, are permitted provided
that the following conditions are met:

Redistributions of source code must retain the above
copyright notice, this list of conditions and the
following disclaimer.

Redistributions in binary form must reproduce the above
copyright notice, this list of conditions and the following
disclaimer in the documentation and/or other materials
provided with the distribution.

Neither the name of the copyright holder nor the names
of any other contributors may be used to endorse or
promote products derived from this software without
specific prior written permission.

THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND
CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES,
INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES
OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR
CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING,
BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE
USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY
OF SUCH DAMAGE.


Copyright (c) 2010, Zeljko Marjanovic <savethem4ever@gmail.com>
This code is licensed under MPL 1.1
For details, see http://www.mozilla.org/MPL/MPL-1.1.html
Balloon
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   The receiver of the Software will have same rights and responsibilities as
   if the Software would have been obtained directly from the original
   distribution site, i.e. the receiver is bound by the terms of this EULA.
6. License Restrictions
   1. You may not alter, merge, modify, adapt or translate the Software,
   or decompile, reverse engineer, disassemble, or otherwise reduce the
   Software to a human-perceivable form.
   2. You may not sell, rent, lease, or sublicense the Software.
   3. You may not modify the Software or create derivative works based upon the Software.
7. License Termination
   In the event that you fail to comply with this EULA, the Copyright owner(s)
   may terminate the license. Upon any termination of this EULA, you shall
   immediately discontinue the use and destroy all copies of the Software.

8. Governing Law
   This EULA shall be governed by the laws of Sweden without reference to its
   conflict of law provisions.
   The court of Stockholm, Sweden, shall be the first instance forum for
   settlement of any disputes arising under this EULA.

9. WARRANTY DISCLAIMER
   THE COPYRIGHT OWNER(S) PROVIDE(S) NO TECHNICAL SUPPORT, WARRANTIES OR
   REMEDIES FOR THE SOFTWARE. THE PROGRAM IS PROVIDED "AS IS" AND MAY CONTAIN
   ERRORS ("BUGS"), BE BASED ON ERRONEOUS ASSUMPTIONS, OR HAVE OTHER DEFECTS,
   KNOWN AND UNKNOWN. CONSEQUENTLY, THERE IS NO WARRANTY WHATSOEVER FOR THE
   PROGRAM, WHETHER EXPRESSED OR IMPLIED, INCLUDING THE SUITABILITY OF THE
   PROGRAM FOR ANY PARTICULAR PURPOSE OR INFRINGEMENT; THUS YOU ACCEPT ALL
   RESPONSIBILITY WITH REGARD TO THE PERFORMANCE OF THE PROGRAM, THE RESULTS
   OBTAINED, AND THE USE AND INTERPRETATION OF SUCH RESULTS, AND ANY FUTURE
   CONSEQUENCES ARISING FROM YOUR USE OF THE PROGRAM OR RESULTS DERIVED
   THEREOF.
10. LIMITATION OF LIABILITY
   YOU AGREE NOT TO HOLD LIABLE FOR DAMAGES, IN ANY WAY, SHAPE OR FORM,
   ANY COPYRIGHT HOLDER OR OTHER PARTY HAVING THE RIGHT TO REDISTRIBUTE OR
   MODIFY THE PROGRAM. SUCH DAMAGES INCLUDE BUT ARE NOT LIMITED TO GENERAL,
   SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE USE OR
   INABILITY TO USE THE PROGRAM,
   LOSS OF DATA, INACCURATE MODIFICATION OF DATA, OR ANY OTHER LOSSES
   INCURRED BY YOU OR BY A THIRD PARTY AS A RESULT OF THE USE OF THE PROGRAM
   OR INABILITY TO USE THE PROGRAM, OR INABILITY OF THE PROGRAM TO WORK
   TOGETHER WITH OTHER PROGRAMS. YOU AGREE THAT THE COPYRIGHT HOLDERS AND
   OTHER RESPONSIBLE PARTIES MAY HAVE KNOWLEDGE OF SUCH DEFECTS, INACCURACIES,
   LACK OF OPERATIONAL COMPATIBILITY WITH OTHER PROGRAMS, OR THE POSSIBILITY
   OF SUCH DAMAGES, AMONG OTHER DEFECTS, AND THAT YOU WILL NOT HOLD THESE
   PARTIES LIABLE FOR ANY DAMAGES RESULTING TO YOU OR TO A THIRD PARTY
   ARISING FROM YOUR USE OF THE PROGRAM.

BALLOON Copyright © 2006-2018 Mikko Vainio.
BALLOON Copyright © 2008-2014 J. Santeri Puranen.
BALLOON Copyright © 2010 Visipoint Ltd.
All rights reserved.
JSME
Copyright (c) 2017, Novartis Institutes for BioMedical Research Inc and Bruno Bienfait
All rights reserved.

Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are met:
    * Redistributions of source code must retain the above copyright
      notice, this list of conditions and the following disclaimer.
    * Redistributions in binary form must reproduce the above copyright
      notice, this list of conditions and the following disclaimer in the
      documentation and/or other materials provided with the distribution.
    * Neither the name of the Novartis Institutes for BioMedical Research nor the
      names of the authors may be used to endorse or promote products
      derived from this software without specific prior written permission.

THIS SOFTWARE IS PROVIDED "AS IS" AND
ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
DISCLAIMED. IN NO EVENT SHALL COPYRIGHT HOLDERS BE LIABLE FOR ANY
DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

JSME uses code from the following libraries:
    - Apache Harmony -  Apache License v2.0  http://www.apache.org/licenses/
    - gwt-mosaic     -  Apache License v2.0  http://www.apache.org/licenses/
    - gwt-exporter   -  Apache License v2.0  http://www.apache.org/licenses/
    - gwt            -  Apache License v2.0  http://www.apache.org/licenses/
    - OpenChemLib    -  https://github.com/Actelion/openchemlib/blob/master/LICENSE
    - InChI 1.05     -  http://www.inchi-trust.org/
    - emscripten     -  https://kripken.github.io/emscripten-site/index.html
Spglib
BSD 3-Clause "New" or "Revised" License

Copyright (c) 2014, Atsushi Togo
All rights reserved.

Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions
are met:

* Redistributions of source code must retain the above copyright
  notice, this list of conditions and the following disclaimer.
* Redistributions in binary form must reproduce the above copyright
  notice, this list of conditions and the following disclaimer in the
  documentation and/or other materials provided with the distribution.
* Neither the name of the <organization> nor the
  names of its contributors may be used to endorse or promote products
  derived from this software without specific prior written permission.

THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
"AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL <COPYRIGHT
HOLDER> BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
GEMMI
https://www.mozilla.org/en-US/MPL/2.0/