editing path in mac .bash_profile for multiple items

Editing Path In .Bash_Profile For Multiple Items How To Set Up

You should receive the following message if ORCA has been set up correctly: This program requires the name of a parameterfile as argument For example ORCA TEST.INP However, if you get some kind of message such as orca: command not found, then ORCA is not in your PATH and ORCA has not been set up correctly.

There will be very little information about older versions here.

ORCA is available for Windows, Linux and Mac OS X platforms.

ORCA is distributed from the main ORCA site.

First, one needs to register as a user in the forum and log in.

The latest version of ORCA, version 4.2 (released February 1st 2019) is the recommended version and can be accessed from the official website.

Information about the release in the ORCA Forum.

The ORCA 4.2 version is available as compressed archives (containing all executables) for Linux, Windows and Mac OSX.

Installer programs for Windows and Mac OS X are also available.

The archive should be extracted (or an installer program is used) and will then reveal a directory of the ORCA executables.

Note that ORCA runs completely from the command line, there is no graphical user interface.

Various visualizations programs that can be used with ORCA (to build molecular geometries and visualize results) can be found under Visualization and printing.

Setting up ORCA for a single computer (serial) Setting up ORCA on a computer typically involves downloading the binariesinstaller program and then telling the command line environment of the operation system where ORCA is located (setting the PATH variable).

Note that the path to the ORCA binaries should never contain spaces (i.e.

Installer programs: For Windows and Mac OSX, installers are available that make the ORCA installation very easy.

The Mac OS X installer by default installs ORCA in the location: Users LibraryOrca The Windows installer by default installs ORCA in the location: C:Orca (can be changed but note that the pathname to ORCA should not contain spaces).

Once the installers have been run (or if you set things up manually like below) go to Running ORCA from the command line on this page.

Extract archive, rename directory to orca and move to Applications folder.

Open the Terminal Program (under ApplicationsUtilities).

Paste the following text (environment variable setting) into the Terminal window and press Enter: echo export PATH Applicationsorca: PATH; export LDLIBRARYPATH Applicationsorca: LDLIBRARYPATH.bashprofile; source.bashprofile Nothing will happen but now orca is available as a command in the command line.

Open a new Terminal window.

Paste the following text (environment variable setting) into the Terminal window and press Enter: echo export PATH HOMEorca: PATH; export LDLIBRARYPATH HOMEorca: LDLIBRARYPATH.bashprofile; source.bashprofile Nothing will happen but now orca is available as a command in the command line.

Type which orca in the shell to confirm that ORCA is now available in your path.

Note: It is possible that different Linux versions use different bash login files than.bashprofile, e.g..bashrc or.profile.

Note: Some Linux distributions come with another ORCA installed ( ORCA the screenreader ).

Setting ORCA the QM program in the left part of the PATH variable should fix this.

Editing Path In .Bash_Profile For Multiple Items How To Set Up

See parallel section below on how to set up ORCA for parallel (multi-core) calculations.

Running ORCA from the command line Once ORCA is set up, the program is run from the co mmand line (cmd program in Windows, Terminal program on MacLinux).

Using the command line in Windows Using the command line in Mac OS X Using the command line in Linux To quickly check if ORCA has been set up correctly, simply type orca in the command line window.

Editing Path In Mac .Bash_Profile For Multiple Items