Tyberius

Lawrence, KS, United States

https://www.linkedin.com/in/tybalduf

Grad student at the University of Kansas pursuing a PhD in computational chemistry.

profile for Tyberius on Stack Exchange, a network of free, community-driven Q&A sites

top accounts reputation activity subscriptions

Why does orbital-free DFT scale linearly with system size?

density-functional-theory electronic-structure gpaw asked Apr 30, 2020 at 22:08

mattermodeling.stackexchange.com

28 votes

What makes the Cauchy principal value the "correct" value for a integral?

integration probability-distributions mathematical-physics cauchy-principal-value asked Sep 29, 2017 at 20:36

math.stackexchange.com

27 votes

How to determine, a priori, whether a compound has multireference character?

correlation-energy electronic-structure asked Apr 28, 2020 at 20:49

mattermodeling.stackexchange.com

25 votes

Are stronger bonds always shorter?

bond isotope asked Apr 27, 2017 at 2:38

chemistry.stackexchange.com

23 votes

When do relativistic effects need to be explicitly included?

electronic-structure relativistic pseudopotentials asked May 1, 2020 at 21:52

mattermodeling.stackexchange.com

22 votes

Will there be Community Promotion Ads in 2020, if so when?

support community-promotion-ads asked Mar 3, 2020 at 19:00

meta.stackexchange.com

22 votes

How are charge transfer processes modeled in materials?

periodic-system charge-transfer asked May 7, 2020 at 18:40

mattermodeling.stackexchange.com

19 votes

Retrieving Translational and Rotational Modes

vibrations gaussian asked May 6, 2020 at 22:31

mattermodeling.stackexchange.com

19 votes

Is there a software that can do derivatives with respect to user defined vibrational modes?

software electronic-structure software-recommendations mathematical-modeling vibrations asked May 17, 2020 at 21:20

mattermodeling.stackexchange.com

18 votes

Discrepancy between numerical and transformed derivatives

gaussian vibrations asked May 19, 2020 at 21:31

mattermodeling.stackexchange.com

Top Answers

Is it true that heavy water is not blue?

chemistry.stackexchange.com

What volume does one mole of an ideal gas occupy?

chemistry.stackexchange.com

What is the closest thing we have to "the" universal density functional?

mattermodeling.stackexchange.com

What are the main computational frameworks used in materials modeling?

mattermodeling.stackexchange.com

Did the 2019 discovery of O(N log(N)) multiplication have a practical outcome?

mattermodeling.stackexchange.com

Why do we not generally have "enneane"?

chemistry.stackexchange.com

What does B3LYP do well? What does it do badly?

mattermodeling.stackexchange.com

What are the types of charge analysis?

mattermodeling.stackexchange.com

What are the types of DFT?

mattermodeling.stackexchange.com

Why do Enantiomers have different chemical properties with optically active reagents?

chemistry.stackexchange.com

Where is the extended Hückel method (EHM) still used today?

mattermodeling.stackexchange.com

Is it necessary to optimize structures obtained from a cif file?

mattermodeling.stackexchange.com

Is LDA better than GGA for elastic constants?

mattermodeling.stackexchange.com

Molecular orbital diagram for BF3

chemistry.stackexchange.com

How to find Young's Modulus using stress strain curve using Python?

mattermodeling.stackexchange.com

Why don't the MO energies sum up to Hartree-Fock SCF value?

chemistry.stackexchange.com

What's a reasonable length of unemployment after finishing my PhD?

academia.stackexchange.com

GUIs for Quantum Chemistry... Where are they?

mattermodeling.stackexchange.com

Etymology of saturation degrees (-ane, -ene, -yne) in aliphatic compounds

chemistry.stackexchange.com

Computational tool for identification of activity cliff

mattermodeling.stackexchange.com

Is the DYNAMO code developed by LAMMPS still available?

mattermodeling.stackexchange.com

Predicting sigma bond overlap strengths of s-s, p-p, s-p, sp-sp etc

chemistry.stackexchange.com

How can I specify different theory levels for different atoms in Gaussian?

mattermodeling.stackexchange.com

What are the pitfalls for new users of DFT?

mattermodeling.stackexchange.com

What methods are available for excited state calculations in solids?

mattermodeling.stackexchange.com

Why is CPHF/CPKS necessary for calculating second derivatives?

mattermodeling.stackexchange.com

What are the common acronyms in Materials Modelling?

mattermodeling.stackexchange.com

Is there any definitive evidence that implicit solvation methods are more accurate than explicit solvation methods for free energy calculations?

mattermodeling.stackexchange.com

What functions other than Gaussians are used for orbital basis sets?

mattermodeling.stackexchange.com

Can an idempotent matrix be complex?

math.stackexchange.com