.. _education:

Educational resources
======================

.. _courses:

Courses
--------

Computational Quantum Chemistry (CHM 673)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

**Syllabus**
This course aims to give the students both theoretical and practical background in the 
computational techniques used in modern quantum chemistry. A significant fraction of the 
students' time will be spent actually using quantum chemistry programs. 
The last assignment will provide a chance for students to perform an independent 
computational project related to their research interests and present a seminar to the class.  
A solid undergraduate background in Physical Chemistry or, preferably, Quantum Mechanics, 
will suffice as a prerequisite.

**Topics covered**

1. Schrodinger equation. Review of QM. Born-Oppenheimer approximation.
2. Chemical reactions and potential energy surfaces.
3. Orbitals and Slater determinants. Theoretical model chemistries.
4. Hartree-Fock theory. Koopmans’ theorem.
5. Basis sets.
6. Molecular orbitals. Point group symmetry.
7. Spin operators. Restricted and unrestricted HF.
8. Density functional theory.
9. Electron correlation. Configuration interaction. Size-consistency problem. Wave function versus electron density approaches.
10. Dynamical correlation. Second-order perturbation theory. Coupled cluster theory. Extrapolation techniques. Performance of electronic structure methods.
11. Non-dynamical correlation. Multi-configuration SCF.
12. Electronic excited states. CIS, TD-DFT, EOM-CCSD.
13. Chemistry of extended and periodic systems: solvation models, QM/MM, fragmentation methods.

**Textbooks**

- `Frank Jensen, Introduction to Computational Chemistry <https://dl.iranchembook.ir/ebook/Physical-Chemistry-723.pdf>`_
- `A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory <https://chemistlibrary.wordpress.com/wp-content/uploads/2015/02/modern-quantum-chemistry.pdf>`_ 
- J. Schrier, *Introduction to Computational Physical Chemistry* (University Science Books, 2017)

**Lecture notes**
   
Check out a complete set of CHM 673 `lecture notes <https://github.com/slipchenko/CHM673/tree/master/lectures>`_. 


.. seealso::

   A complete list of PChem courses offered at Purdue: `PChem courses at Purdue <https://pchem-purdue.github.io/education>`_.

.. seealso::

   Check out Computational Interdisciplinary Graduate Programs (CIGP) curriculum for 
   courses in computational, math and data sciences `here <https://www.purdue.edu/academics/ogsps/cigp/academics/curriculum.html>`_.



.. _software:

Software tools
---------------

Software packages that we like to use: 

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| `Q-Chem website <https://www.q-chem.com>`_
| `Q-Chem manual <https://manual.q-chem.com/latest/>`_
| `Q-Chem forum <https://talk.q-chem.com/>`_
| `Q-Chem trac <https://jubilee.q-chem.com/trac/>`_ (password protected)

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|
| `iQmol <https://iqmol.org>`_ molecular editor and GUI for Q-Chem 
| Q-Chem / iQmol `tutorials <https://www.q-chem.com/try/iqmol/>`_

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      :alt: Psi4
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|
| `Psi4 website <https://psicode.org/>`_
| `Psi4 github <https://github.com/psi4/psi4/>`_
| `Psi4 manual <https://psicode.org/psi4manual/master/index.html>`_

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      :alt: GAMESS
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|
| `GAMESS home <https://www.msg.chem.iastate.edu/>`_
| `GAMESS documentation <https://www.msg.chem.iastate.edu/gamess/documentation.html>`_
| `GAMESS github <https://github.com/gms-bbg/gamess>`_


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      :alt: GROMACS
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|
| `GROMACS home <https://www.gromacs.org/>`_
| `GROMACS tutorials <https://tutorials.gromacs.org/>`_
| `GROMACS manual <https://manual.gromacs.org/current/reference-manual/index.html>`_

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      :alt: libefp
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|
| `LibEFP github <https://github.com/libefp2/libefp>`_ 
| `LibEFP website <https://libefp2.github.io/>`_

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.. _tutorials:

Tutorials
----------

Slipchenko group tutorials
^^^^^^^^^^^^^^^^^^^^^^^^^^^

**Slipchenko group resources at Purdue github** `Slipchenko group Purdue github pages <https://github.itap.purdue.edu/Slipchenko-group>`_ (password protected)

**YouTube video tutorials** on making and running EFP jobs:

- `How to run MAKEFP job <https://youtu.be/orHN362tLjI?si=yGsAYYCeCTqhlyQt>`_
- `How to submit MAKEFP input in GAMESS <https://youtu.be/auM76y2tdzw?si=dBOa5sSojKmn4cc7>`_
- `Analyzing MAKEFP output <https://youtu.be/R2r_IrV6NbY?si=tgePy5k_UIpmVMpl>`_
- `Obtaining EFP parameters and running EFP calculations in LIBEFP <https://youtu.be/oww9uGJmKX4?si=Ih-lwMZTIWO3cK4z>`_