Publication date
October 2022
DOIAbstract
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
Psi4NumPy is an interactive quantum chemistry framework for development and education. By leveraging...
Read and write forcefields, assigns them to molecules, and create energy expressions
Psi4NumPy is an interactive quantum chemistry framework for development and education. By leveraging...
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
Check and throw errors for various issues when running Psi4, including whenever it does not complete...
Added handling of the charge, spin and active space to configurations in support of MOPAC and the qu...
Read and write forcefields, assigns them to molecules, and create energy expressions
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
PSI4 is a free and open-source ab initio electronic structure program providing implementations of H...
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Corrected bugs, including if no dispersion term requested Added preliminary version of accelerated o...
Read and write forcefields, assigns them to molecules, and create energy expressions
Psi4NumPy is an interactive quantum chemistry framework for development and education. By leveraging...
Psi4NumPy is an interactive quantum chemistry framework for development and education. By leveraging...
Read and write forcefields, assigns them to molecules, and create energy expressions
Psi4NumPy is an interactive quantum chemistry framework for development and education. By leveraging...
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
Check and throw errors for various issues when running Psi4, including whenever it does not complete...
Added handling of the charge, spin and active space to configurations in support of MOPAC and the qu...
Read and write forcefields, assigns them to molecules, and create energy expressions
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
PSI4 is a free and open-source ab initio electronic structure program providing implementations of H...
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Corrected bugs, including if no dispersion term requested Added preliminary version of accelerated o...
Read and write forcefields, assigns them to molecules, and create energy expressions
Psi4NumPy is an interactive quantum chemistry framework for development and education. By leveraging...
Psi4NumPy is an interactive quantum chemistry framework for development and education. By leveraging...
Read and write forcefields, assigns them to molecules, and create energy expressions
Psi4NumPy is an interactive quantum chemistry framework for development and education. By leveraging...
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