diff --git a/README.md b/README.md index 24fb732..ba76183 100644 --- a/README.md +++ b/README.md @@ -90,12 +90,12 @@ $ ninja Example of a QMC=Chem calculation --------------------------------- -Calculation with the [quantum package](http://github.com/LCPQ/quantum_package) -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +1.Calculation with the [quantum package](http://github.com/LCPQ/quantum_package) -1) Create the ``xyz`` file containing the nuclear coordinates of the system -``` +Create the `xyz` file containing the nuclear coordinates of the system + +```bash $ cat > h2o.xyz << EOF 3 Water molecule @@ -105,31 +105,32 @@ H -0.239987 0.926627 0. EOF ``` -2) Choose a suitable basis set and create the [EZFIO database](https://github.com/LCPQ/ezfio) +Choose a suitable basis set and create the [EZFIO database](https://github.com/LCPQ/ezfio) ```bash $ qp_create_ezfio_from_xyz -b cc-pvdz h2o.xyz -o h2o ``` -3) Run the SCF calculation +Run the SCF calculation ```bash $ qp_run SCF h2o ``` -4) Run the CIPSI calculation +Run the CIPSI calculation ```bash $ qp_run full_ci h2o ``` -5) Transform the input for use in QMC=Chem +Transform the input for use in QMC=Chem ```bash $ qp_run save_for_qmcchem h2o ``` -FN-DMC calculation with QMC=Chem -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +2.FN-DMC calculation with QMC=Chem + Before using QMC=Chem, you need to load the environment variables: