Added the calculation of the reciprocal space vectors and lengths to the Cell objects to support k-point grids. Enhanced the molecular spin to always provide a value for the multiplicity. If it is not set, use the number of electrons in the system to give a singlet or doublet. Corrected issues with the initial implementation of RDKit
Read and write forcefields, assigns them to molecules, and create energy expressions
MOLEKEL est un logiciel d'infographie moléculaire qui a été développé pour visualiser interactivemen...
SIGLEAvailable from British Library Document Supply Centre- DSC:DX89206 / BLDSC - British Library Do...
Added handling of the charge, spin and active space to configurations in support of MOPAC and the qu...
Added methods for straining the unit cell, and also straining a configuration, correctly handling th...
Add handling of space group symmetry, which allows using e.g. the primitive cell in computations and...
Added correct molecule numbers for valence forcefields. Correctly handle ReaxFF from OpenKim Updated...
Fixes a bug where the charge and spin-multiplicity were not correctly propagated to new configurati...
Needed to track the numbers and identity of atoms in the conventional cell and primitive cell to be ...
Improved naming of molecules in QCSchema, using system.name / configuration.name Added creating conf...
Check that model and coordinates have same element count when creating a trajectory Fix aromatic rin...
Read and write forcefields, assigns them to molecules, and create energy expressions
Significant enhancements to support ReaxFF style trajectories Ability for multiple configurations t...
Provide access to the 'LEWIS' keyword in MOPAC for generating the Lewis dot structure. This step als...
Fixed bug with atom type assignment due to changed order of atoms. In the process, switch to using R...
Read and write forcefields, assigns them to molecules, and create energy expressions
MOLEKEL est un logiciel d'infographie moléculaire qui a été développé pour visualiser interactivemen...
SIGLEAvailable from British Library Document Supply Centre- DSC:DX89206 / BLDSC - British Library Do...
Added handling of the charge, spin and active space to configurations in support of MOPAC and the qu...
Added methods for straining the unit cell, and also straining a configuration, correctly handling th...
Add handling of space group symmetry, which allows using e.g. the primitive cell in computations and...
Added correct molecule numbers for valence forcefields. Correctly handle ReaxFF from OpenKim Updated...
Fixes a bug where the charge and spin-multiplicity were not correctly propagated to new configurati...
Needed to track the numbers and identity of atoms in the conventional cell and primitive cell to be ...
Improved naming of molecules in QCSchema, using system.name / configuration.name Added creating conf...
Check that model and coordinates have same element count when creating a trajectory Fix aromatic rin...
Read and write forcefields, assigns them to molecules, and create energy expressions
Significant enhancements to support ReaxFF style trajectories Ability for multiple configurations t...
Provide access to the 'LEWIS' keyword in MOPAC for generating the Lewis dot structure. This step als...
Fixed bug with atom type assignment due to changed order of atoms. In the process, switch to using R...
Read and write forcefields, assigns them to molecules, and create energy expressions
MOLEKEL est un logiciel d'infographie moléculaire qui a été développé pour visualiser interactivemen...
SIGLEAvailable from British Library Document Supply Centre- DSC:DX89206 / BLDSC - British Library Do...
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