Releases: molssi-seamm/gaussian_step
Releases · molssi-seamm/gaussian_step
Bugfix: errors using short names of methods and functionals
- There were bugs in the code that caused errors when using short names, e.g. "HF" or "CCD" for the method, or e.g. "B3LYP" for the density functional.
Enhancement: added sempiempirical methods
- Added the various semiempirical methods supported by Gaussian so they can be used from SEAMM.
Enhancements: added bond orders and improved transition state optimization
- Added ability to calculate the Wiberg bond order matrix and optionally use to set the bond orders of the structure.
- Enhanced the optimization for transitions states to capture the vibrational analysis if the second derivatives are calculated, and report on the stability of the structure.
Bugfix: issues when used in loop
- Fixed a bug that caused the plug-in to fail when used in a loop.
- Improved the creation of the gaussian.ini file to both work better and keep the comments in the file.
Cleaned up logging from code.
- The logging was a bit aggressive, so moved most logging down to the debug level. This will make the output of e.g. geomeTRIC more readable.
Added optimization of transition states, and...
- Corrected implementation of composite methods (Gn, CBS-x) to handle optimization.
- Added target of the optimization to allow transition states and saddle points.
- Corrected a bug in handling the maximum number of optimization steps.
- Corrected bug determining if optimization completed properly.
- Corrected bug handling the composite method results.
Added number of optimization steps to results
- Added the number of steps for the optimizations to the results that can be output to tables, variables, etc.
Added control over symmetry and gradients
- Updated to new calculation handling, with ~/SEAMM/gaussian.ini controlling access to the installed version of Gaussian on the machine.
- Added energy and gradients to results to support general use in e.g. energy scans.
- Added control over the use of symmetry
Switched to new way to run Gaussian, added option to just write input file
- Switched to using the new way to run executables, which supports containers.
- Added an option to just write the input file, without running Gaussian. This is useful for debugging, and for running Gaussian on a remote server.
Bug fixes: variable for functional, and parsing FChk file
- Fixed a problem with handling the functional if it was a variable rather than a specific functional.
- Fixed a problem parsing the FChk file. For exponents > 99 the FORTRAN format used in Gaussian drops the "E", resulting in numbers like 0.947-104 that caused a problem when trying to read them.