Provide access to the 'LEWIS' keyword in MOPAC for generating the Lewis dot structure. This step also allows assigning the bonds of the system using either the connectivity or the Lewis structure
Fixed an oversight that preventing printing spins on the atoms, and storing them on the structure. A...
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Fixes a bug where the charge and spin-multiplicity were not correctly propagated to new configurati...
Provide access to the 'LEWIS' keyword in MOPAC for generating the Lewis dot structure. This step als...
Major issue in getting the bonds from the Lewis structure where the atoms and bond orders were mixed...
Correctly handle periodic systems in Lewis structure. Fixed and issue with the Lewis structure GUI n...
Added handling of the charge, spin and active space to configurations in support of MOPAC and the qu...
The Lewis structure module could crash because it use the variable lneighbors before it was set. Thi...
Added option to either overwrite the existing structure or create a new configuration when running a...
Currently in reading from MOPAC files. Also added support for active spaces via OPEN(n1,n2) and ROOT...
Added the ability to write structures, and improved the options for handling of the system & configu...
Add handling of space group symmetry, which allows using e.g. the primitive cell in computations and...
Changes to user functionality: Cleaned up text output and added tables of results. Print the atomic ...
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
What's Changed Support for MOZYME and optimizing periodic systems by @paulsaxe in https://github.co...
Fixed an oversight that preventing printing spins on the atoms, and storing them on the structure. A...
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Fixes a bug where the charge and spin-multiplicity were not correctly propagated to new configurati...
Provide access to the 'LEWIS' keyword in MOPAC for generating the Lewis dot structure. This step als...
Major issue in getting the bonds from the Lewis structure where the atoms and bond orders were mixed...
Correctly handle periodic systems in Lewis structure. Fixed and issue with the Lewis structure GUI n...
Added handling of the charge, spin and active space to configurations in support of MOPAC and the qu...
The Lewis structure module could crash because it use the variable lneighbors before it was set. Thi...
Added option to either overwrite the existing structure or create a new configuration when running a...
Currently in reading from MOPAC files. Also added support for active spaces via OPEN(n1,n2) and ROOT...
Added the ability to write structures, and improved the options for handling of the system & configu...
Add handling of space group symmetry, which allows using e.g. the primitive cell in computations and...
Changes to user functionality: Cleaned up text output and added tables of results. Print the atomic ...
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
What's Changed Support for MOZYME and optimizing periodic systems by @paulsaxe in https://github.co...
Fixed an oversight that preventing printing spins on the atoms, and storing them on the structure. A...
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Fixes a bug where the charge and spin-multiplicity were not correctly propagated to new configurati...
DOI
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