#### What we want to achieve

This project started as a joint effort of the Norquist and Schrier groups at Haverford College to

perform TB-LMTO-ASA calculations of the Electron Localization Function (ELF) following the description in

(Stoltzfus et al., Inorg. Chem. 2007). This wiki was initially created as a way of organizing student tutorials and documentation on this work.

Since then, this work has expanded to include planewave pseudopotential DFT calculations, semiempirical tight-binding, Hirshfeld-I calculations, and many other things.

#### Documentation

TB-LMTO documentation (html) (includes ELF) (pdf version)

COHP documentation (pdf)

Yaehmop documentation (pdf)

Crystal09 tutorial (html)

Pseudopotentials for use with Crystal09 (html)

AbInit documentation (html)

VASP documentation (html and pdf)

#PBS documentation (pdf)

#### Useful technical things

Installation path on h205: "/packages/lmto/lmt047"

Unix Tricks

How to run abinit on NERSC

How to run abinit on XSEDE PSC Blacklight

Getting Started with fock

#### Tutorial

Beginning Computations On Nersc

Getting started (with TB-LMTO-ASA)

NiSe2 Tutorial (for TB-LMTO-ASA)

How to make ELF plots of molecules with Gaussian

How to integrate charge densities

Getting started with Crystal09

Quick and dirty optimizations with PM6

#### Science projects/results

SnWO4 Structure - ELF Plot Replication

Original Calculations - LAQNOH

Original Calculations - mz10-083

Original Calculations - mz10-084

Original Calculations - mz10-133

Original Calculations - LAQNIB

Original Calculations - YVTeO1

#### Other Links

Calculation process summary (for TB-LMTO-ASA)

#### Papers resulting from this work

- K. B. Chang*, D. J. Hubbard*, M. Zeller, J. Schrier, and A. J. Norquist, "The Role of Stereoactive Lone Pairs in Templated Vanadium Tellurite Charge Density Matching" Inorg. Chem.
**49**, 5167 (2010) - E. C. Glor*, S. M. Blau*, J. Yeon, M. Zeller, P. S. Halasyamani, J. Schrier, A. J. Norquist, "[R-C
_{7}H_{16}N_{2}][V_{2}Te_{2}O_{10}] and [S-C_{7}H_{16}N_{2}][V_{2}Te_{2}O_{10}]; new polar templated vanadium tellurite enantiomers" J. Solid State Chem.**184**, 1445-1450 (2011) - J. H. Olshansky*, S. M. Blau*, M. Zeller, J. Schrier, A. J. Norquist, "Understanding an order-disorder phase transition in ionothermally synthesized gallium phosphates" Cryst. Growth Des.
**11**, 3065-3071 (2011). - M. D. Smith*, S. M. Blau*, K. B. Chang*, Matthias Zeller, J. Schrier, A. J. Norquist, "Beyond Charge Density Matching: The Role of C–H···O Interactions in the Formation of Templated Vanadium Tellurites" Cryst. Growth Des.
**11**, 4213-4219 (2011). - M. D. Smith; S. M. Blau; K. B. Chang; T. T. Tran; M. Zeller; P.S. Halasyamani ; J. Schrier; A. J. Norquist. Inducing polarity in [VO3]
_{n}^{n-}chain compounds using asymmetric hydrogen-bonding networks. Journal of Solid State Chemistry. 2012, 195, 86-93.