Q-Chem 6.2をLinux環境にインストール
Q-Chem は、量子化学計算を実行するためのソフトウェア（有償）です。このノートでは、Linux 環境に Q-Chem の最新版（Version 6.2）をインストールする手順をまとめます。
はじめに、インストーラーをダウンロードします。
wget -N https://downloads.q-chem.com/qcinstall.shダウンロードしたインストーラーに実行権限を付与します。
chmod +x qcinstall.shqcinstall.shスクリプトを実行すると、Q-Chem のインストールが開始されます。
./qcinstall.sh Internet access is required to download the distribution.
Please specify the path of the new Q-Chem installation directory,
or type 'x' to exit /home/yamnor/app/qchem-6.2Q-Chem will be installed in /home/yamnor/app/qchem-6.2
You are installing Q-Chem 6.2.2
Available packages for LINUX_Ix86_64:
1 -- Linux 64-bit shared-memory version
2 -- Linux 64-bit version with NVIDIA GPU support (installs BrianQC 1.5)
Please choose package to install or press 'x' to exit [1-2]1The installer will now download required components
downloading and installing LINUX_Ix86_64 version 6220 36s
downloading and installing driver_linux version 6220 14s
downloading and installing qcaux version 6220 6s
downloading and installing qcsample version 6220 5s
downloading and installing qcbin version 6220 6s
downloading and installing qcdoc version 6220 4s
Installation of Q-Chem components has successfully completed.
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* Q-Chem Runtime Environment *
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$QCSCRATCH:
A scratch directory, specified by the $QCSCRATCH variable, is
required for storing temporary files and for restarting jobs.
In a cluster environment the scratch directory must be a
shared directory available to all of the nodes.
Please specify the full path for a scratch directory/home/yamnor/scrDefault Upper Memory Limit:
The MEM_TOTAL keyword in Q-Chem input files specifies the
maximum amount of memory used by each Q-Chem process.
Here you can set a default value for MEM_TOTAL, which
will be saved in $QC/config/preference file. You can edit
this file later or specify MEM_TOTAL in input files.
Please specify a default value for MEM_TOTAL in megabytes [8000]8000 ******************************************************************
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* Q-Chem Runtime Environment *
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The Q-Chem system configuration preference file is:
/home/yamnor/app/qchem-6.2/config/preferences
The environment variables file is:
/home/yamnor/app/qchem-6.2/config/shellvar.txt
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* Q-Chem License Agreement *
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Please review Q-Chem's licensing agreement before registration.
The Q-Chem license agreement can be found on our website:
https://www.q-chem.com/purchase/license/
Do you accept the terms of the licensing agreement? <y/n>...<y>y ******************************************************************
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* Q-Chem License Registration *
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Registration is required to use Q-Chem. Please provide a valid
e-mail address in order to receive a Q-Chem license file.
- If you are a current Q-Chem user, please provide the order code
below. It can be found in the e-mail you received from Q-Chem.
- If you are a new Q-Chem user without an order code, please enter 0
below and provide the registration information subsequently.
Please enter your order code: ****（購入後に通知されたコード）[IMPORTANT: a valid Email is REQUIRED to receive license]
Please enter your email address CORRECTLY: ****（メールアドレス）User Registration Information:
-----------------------------
Order Code: ****
Email: ****
Is the above information correct?<y/n>...<y>y ******************************************************************
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* Q-Chem Licensing Options *
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Q-Chem has two options for licensing:
1-- Node-locked licensing where licenses are issued
for specific machines. This is appropriate for
single computers and most small clusters.
2-- FlexNet based remote licensing. This option
requires a central licensing server and is
appropriate for larger clusters and multi-
user environments.
Please specify the licensing scheme from above. (<1>/2) 1 The installer is now submitting license data to the Q-Chem server
Message from Q-Chem Server:
The following license data has been received.
A copy of this message has been sent to
****
#sta_regi
Order Code: ****
User Name:
Department:
Group Leader:
Institute:
Email: ****
#end_regi
QCPLATFORM LINUX_Ix86_64
QCMPI SEQ
QCVERSION 6.2.2
QCOLDVER
QCLICOPT nodelocked
#sta_sid
ubuntu 16Cores
#end_sid
This is not your license, you will receive the license
in another email shortly.
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Summary of License Data Gathering
The licenses data has been submitted to Q-Chem
office. You should receive a confirmation email
and subsequently the license file at the email
address ****
If you do not receive the confirmation email
within an hour please email the file
/home/yamnor/app/qchem-6.2/license.data
to license@q-chem.com to request your license.
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* Q-Chem Installation Summary *
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Q-Chem installation/update has been completed.
To run Q-Chem calculations simply source the setup script below.
For tcsh or csh:
source /home/yamnor/app/qchem-6.2/qcenv.csh
For bash:
. /home/yamnor/app/qchem-6.2/qcenv.sh
You can put the above lines in your shell startup script
~/.cshrc for tcsh/csh or ~/.bashrc for bash.
To get the latest Q-Chem updates please run
/home/yamnor/app/qchem-6.2/qcupdate.sh
To regenerate license data please run
/home/yamnor/app/qchem-6.2/qcinstall.sh --update-lic
****************************************************************ログインシェルの設定ファイル（bash の場合は~/.bashrc）に、下記の一文を追記します。
. /home/yamnor/app/qchem-6.2/qcenv.sh 上記まで作業した後、通常 1〜2 日以内に、Q-Chem Support からライセンスファイルが添付された電子メールが届くはずです。
Dear Norifumi,
Thank you for your recent license request. Please find the attached license file ‘qchem.license.dat’. Download the file and place it in the $QCAUX/license directory on the corresponding machine. The $QCAUX/license directory on each machine should contain one file, ‘qchem.license.dat’, which has read-only permission for all intended users of the Q-Chem code.
If you have any problems or questions, please email us at support@q-chem.com .
Thanks,
Q-Chem Support
添付されたライセンスファイルを、Q-Chem をインストールした場所にあるqcaux（$QCAUX）内のlicenseというディレクトリに、qchem.license.datという名前で保存します。
以上で、Q-Chem のインストールは完了です。
試しに、水分子の量子化学計算（構造最適化）を実行してみましょう。下記をwater.inpというファイルに保存します。
$molecule
0 1
O
H 1 B1
H 1 B2 2 A1
B1 1.050000000
B2 1.050000000
A1 109.4712206
$end
$rem
JOBTYPE OPT
METHOD HF
BASIS 6-31G*
$end下記のコマンドで Q-Chem を実行します。
qchem -nt 2 water.inp water.outアウトプットファイル（water.out）の最後に下記のメッセージがあれば、無事に計算が実行されたはずです。
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* Thank you very much for using Q-Chem. Have a nice day. *
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