diff --git a/examples/QUANTUM/PySCF/README b/examples/QUANTUM/PySCF/README index de5582df66..d0b0bd00c6 100644 --- a/examples/QUANTUM/PySCF/README +++ b/examples/QUANTUM/PySCF/README @@ -11,11 +11,11 @@ Step 4: Perform test runs in any of 3 modes Step 0: What PySCF currently supports -PySCF can be used with fix mdi/qmmm for QM/MM simulations, but not with fix -mdi/qm to perform QM calculations of an entire system. For QM/MM it can use -the direct mode of fix mdi/qmmm, but not the plugin mode. PySCF can calculate -a QM energy and QM forces on each atom, but it cannot compute a QM stress -tensor. +PySCF can be used with fix mdi/qmmm for QM/MM simulations, but not +with fix mdi/qm to perform QM calculations of an entire system. For +QM/MM it can use the direct mode of fix mdi/qmmm, but not the +potential mode. PySCF can calculate a QM energy and QM forces on each +atom, but it cannot compute a QM stress tensor. PySCF does not support MPI parallelism, so run it on a single MPI task. But it does support multi-threading via OpenMP. By default it will use diff --git a/examples/QUANTUM/README b/examples/QUANTUM/README index 6a795e2134..dd0e6dd3ad 100644 --- a/examples/QUANTUM/README +++ b/examples/QUANTUM/README @@ -14,7 +14,7 @@ PySCF = quantum chemistry code from Caltech ----------------------------------------------------- -To be added later (as of Feb 2023): +To be added later (as of March 2023): Quantum Espresso (QE) = DFT code for materials modeling https://www.quantum-espresso.org