You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Description of the desired feature
Intrinsic reaction coordinate (IRC) calculations generate the reaction pathway starting from the transition state. These calculations can be performed with most QM packages (such as Gaussian and ORCA), but are not currently supported by ccinput. They would be pretty simple to support, since there is no special input or necessary option.
Description of the desired feature
Intrinsic reaction coordinate (IRC) calculations generate the reaction pathway starting from the transition state. These calculations can be performed with most QM packages (such as Gaussian and ORCA), but are not currently supported by
ccinput
. They would be pretty simple to support, since there is no special input or necessary option.Example of the usage and the desired output
Relevant documentation or examples
Gaussian documentation: http://gaussian.com/irc/
ORCA documentation: see the manual in the download section of the forums (https://orcaforum.kofo.mpg.de/app.php/portal)
The text was updated successfully, but these errors were encountered: