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Updated Tutorial (markdown)
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@ -4,7 +4,7 @@ For example::
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`source $HOME/quantum_package/quantum_package.rc`
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`source $HOME/quantum_package/quantum_package.rc`
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##Ensure all required binaries are compiled
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## Ensure all required binaries are compiled
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This command will compile everything and install the `Hartree-Fock` and `Full-CI` module
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This command will compile everything and install the `Hartree-Fock` and `Full-CI` module
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@ -13,7 +13,7 @@ This command will compile everything and install the `Hartree-Fock` and `Full-CI
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qp_module.py install Full_CI_ZMQ
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qp_module.py install Full_CI_ZMQ
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ninja
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ninja
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```
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```
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#Create the EZFIO input file
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# Create the EZFIO input file
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The EZFIO is a hierarchical data format which uses the hierarchy of the file system to organize the data. The EZFIO file is a database which will contain the input and output data. To access the data in the EZFIO file, you can use the provided API, or tools such as `qp_edit`, or even look at the files present in the directories.
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The EZFIO is a hierarchical data format which uses the hierarchy of the file system to organize the data. The EZFIO file is a database which will contain the input and output data. To access the data in the EZFIO file, you can use the provided API, or tools such as `qp_edit`, or even look at the files present in the directories.
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@ -45,7 +45,7 @@ To generate ``hcn.ezfio`` in the 6-31G basis set, we use::
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You can edit interactively the EZFIO file with all the options available for all the binaries installed using the `qp_edit` command.
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You can edit interactively the EZFIO file with all the options available for all the binaries installed using the `qp_edit` command.
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#Run the SCF and Full-CI calculations
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# Run the SCF and Full-CI calculations
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First, create the canonical MOs by running an SCF calculation::
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First, create the canonical MOs by running an SCF calculation::
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```
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```
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@ -77,12 +77,13 @@ Then run the SCF
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The expected SCF energy is -92.8832967.
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The expected SCF energy is -92.8832967.
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We want to run the selected Full-CI calculation in the valence only. For this, we will use the ``qp_set_mo_class`` utility. The options are
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We want to run the selected Full-CI calculation in the valence only. For this, we will use the ``qp_set_mo_class`` utility. The options are
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```
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-act range Range of active orbitals
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-act range Range of active orbitals
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-core range Range of core orbitals
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-core range Range of core orbitals
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-del range Range of deleted orbitals
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-del range Range of deleted orbitals
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-inact range Range of inactive orbitals
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-inact range Range of inactive orbitals
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-virt range Range of virtual orbitals
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-virt range Range of virtual orbitals
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```
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We set 2 first canonical orbitals as `core` and all the remaining MOs are set as active ::
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We set 2 first canonical orbitals as `core` and all the remaining MOs are set as active ::
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```
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```
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