Added option to either overwrite the existing structure or create a new configuration when running an optimization, thermodynamics or the IR frequencie
Added handling of the OPLS-AA forcefield Moved documentation to new MolSSI theme and diátaxis layout...
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
Currently in reading from MOPAC files. Also added support for active spaces via OPEN(n1,n2) and ROOT...
Added option to either overwrite the existing structure or create a new configuration when running a...
This fixes two bugs in mopac-step: Giving a custom configuration name for the structure generated b...
Added handling of the charge, spin and active space to configurations in support of MOPAC and the qu...
What's Changed Support for MOZYME and optimizing periodic systems by @paulsaxe in https://github.co...
Provide access to the 'LEWIS' keyword in MOPAC for generating the Lewis dot structure. This step als...
Printing of bond orders Optionally use them to set the bond multiplicities on the current configurat...
Corrected bugs, including if no dispersion term requested Added preliminary version of accelerated o...
Changes to user functionality: Cleaned up text output and added tables of results. Print the atomic ...
Fixes a bug where the charge and spin-multiplicity were not correctly propagated to new configurati...
Added methods for straining the unit cell, and also straining a configuration, correctly handling th...
Added ability to get lists of systems or configurations filtered by name Improved handling of proper...
Added the ability to write structures, and improved the options for handling of the system & configu...
Added handling of the OPLS-AA forcefield Moved documentation to new MolSSI theme and diátaxis layout...
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
Currently in reading from MOPAC files. Also added support for active spaces via OPEN(n1,n2) and ROOT...
Added option to either overwrite the existing structure or create a new configuration when running a...
This fixes two bugs in mopac-step: Giving a custom configuration name for the structure generated b...
Added handling of the charge, spin and active space to configurations in support of MOPAC and the qu...
What's Changed Support for MOZYME and optimizing periodic systems by @paulsaxe in https://github.co...
Provide access to the 'LEWIS' keyword in MOPAC for generating the Lewis dot structure. This step als...
Printing of bond orders Optionally use them to set the bond multiplicities on the current configurat...
Corrected bugs, including if no dispersion term requested Added preliminary version of accelerated o...
Changes to user functionality: Cleaned up text output and added tables of results. Print the atomic ...
Fixes a bug where the charge and spin-multiplicity were not correctly propagated to new configurati...
Added methods for straining the unit cell, and also straining a configuration, correctly handling th...
Added ability to get lists of systems or configurations filtered by name Improved handling of proper...
Added the ability to write structures, and improved the options for handling of the system & configu...
Added handling of the OPLS-AA forcefield Moved documentation to new MolSSI theme and diátaxis layout...
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
Currently in reading from MOPAC files. Also added support for active spaces via OPEN(n1,n2) and ROOT...
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