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