Publication date
February 2023
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
Read and write forcefields, assigns them to molecules, and create energy expressions
Added option to either overwrite the existing structure or create a new configuration when running a...
Added Geometry Analysis and Strain steps Fixed issue with some system packages have non standard ver...
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...
OptKing is causing compatibility issues, and is not currently being used in the Python, so am tempor...
Corrected bugs, including if no dispersion term requested Added preliminary version of accelerated o...
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
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
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
Read and write forcefields, assigns them to molecules, and create energy expressions
Read and write forcefields, assigns them to molecules, and create energy expressions
Added option to either overwrite the existing structure or create a new configuration when running a...
Added Geometry Analysis and Strain steps Fixed issue with some system packages have non standard ver...
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...
OptKing is causing compatibility issues, and is not currently being used in the Python, so am tempor...
Corrected bugs, including if no dispersion term requested Added preliminary version of accelerated o...
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
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
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
Read and write forcefields, assigns them to molecules, and create energy expressions
Read and write forcefields, assigns them to molecules, and create energy expressions
Added option to either overwrite the existing structure or create a new configuration when running a...
Added Geometry Analysis and Strain steps Fixed issue with some system packages have non standard ver...
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