LCPQ/qmcchem
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src/PROPERTIES/properties_general.irp.f
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README.md
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@ -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: