ATOMCI

Prerequisites

• Linux Debian 8 or OSX 10.12 Sierra machine
• gcc 4.9 & gfortran 4.9
  • Never use newer version of gfortran. Debian 8 supports 4.9.2.
  • For OSX, use Homebrew or MacPorts

Source Codes

If you need to download the sources, please contact from the Contacts page.

Binary Executables

ATOMCI Binary for Debian 8 (x86_64)
ATOMCI Binary for OSX 10.12 Sierra (Coming Soon...)

Additional Data

Basis Set Data

Installation

Debian 8 (x86_64)

Debian 8 has already been a legacy distribution. Even if you have only new machines which do not support Debian 8, you can use virtual machine environments VirtualBox (Recommended) or VMware to install it. Of course, it is possible to install gcc49 even in newer distributions (Not recommended).

It is assumed that ATOMCI binaries and related data will be installed in ${HOME}/local/atomci.

1. Install Debian 8 distribution

2. Installation of gcc and gfortran

$ sudo apt-get install gcc gfortran

3. Configuration of ATOMCI

$ tar -xzf atomci.debian8.tar.gz
$ tar -xzf basis.tar.gz
$ mkdir     ${HOME}/local
$ mv atomci ${HOME}/local
$ mv basis  ${HOME}/local/atomci/data
$ PATH=${HOME}/local/atomci/bin:$PATH

OSX 10.12 Sierra

It is assumed that ATOMCI binaries and related data will be installed in ${HOME}/local/atomci.

1. Installation of gcc and gfortran

# MacPorts
$ sudo port install gcc49 gfortran49

# Homebrew
$ brew install gcc-4.9 gfortran-4.9

2. Configuration of ATOMCI

$ tar -xzf atomci.sierra.tar.gz
$ tar -xzf basis.tar.gz
$ mkdir     ${HOME}/local
$ mv atomci ${HOME}/local
$ mv basis  ${HOME}/local/atomci/data
$ PATH=${HOME}/local/atomci/bin:$PATH