From ae710d74f4916a8b5722b075182c0406a98e7c65 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Mon, 8 May 2017 17:11:27 -0500 Subject: [PATCH] Updated Tutorial (markdown) --- Tutorial.md | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/Tutorial.md b/Tutorial.md index 2bddb7b..f661b83 100644 --- a/Tutorial.md +++ b/Tutorial.md @@ -4,7 +4,7 @@ For example:: `source $HOME/quantum_package/quantum_package.rc` -##Ensure all required binaries are compiled +## Ensure all required binaries are compiled This command will compile everything and install the `Hartree-Fock` and `Full-CI` module @@ -13,7 +13,7 @@ This command will compile everything and install the `Hartree-Fock` and `Full-CI qp_module.py install Full_CI_ZMQ ninja ``` -#Create the EZFIO input file +# Create the EZFIO input file 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. @@ -45,7 +45,7 @@ To generate ``hcn.ezfio`` in the 6-31G basis set, we use:: You can edit interactively the EZFIO file with all the options available for all the binaries installed using the `qp_edit` command. -#Run the SCF and Full-CI calculations +# Run the SCF and Full-CI calculations First, create the canonical MOs by running an SCF calculation:: ``` @@ -77,12 +77,13 @@ Then run the SCF The expected SCF energy is -92.8832967. 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 - +``` -act range Range of active orbitals -core range Range of core orbitals -del range Range of deleted orbitals -inact range Range of inactive orbitals -virt range Range of virtual orbitals +``` We set 2 first canonical orbitals as `core` and all the remaining MOs are set as active :: ```