pentavalentcarbon

United States

I am an ex-PhD student in theoretical chemistry.

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Creating energy profile diagrams for publication

software asked Jan 9, 2016 at 18:41

chemistry.stackexchange.com

16 votes

How are polarizabilities measured experimentally?

experimental-chemistry spectroscopy reference-request intermolecular-forces optical-properties asked Feb 21, 2018 at 0:44

chemistry.stackexchange.com

15 votes

Is zero-point vibrational energy an intensive or extensive property?

physical-chemistry bond units asked May 16, 2017 at 22:09

chemistry.stackexchange.com

13 votes

Why does bond length decrease with increased basis set quality for SCF methods?

computational-chemistry theoretical-chemistry reference-request basis-set asked Mar 6, 2016 at 21:27

chemistry.stackexchange.com

9 votes

What is "physicist's water"?

water reference-request history-of-chemistry asked Nov 17, 2017 at 23:38

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8 votes

Does being unemployed after a PhD reflect poorly on my advisor?

advisor job-search postdocs industry early-career asked Jul 4, 2018 at 20:03

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8 votes

How can I stop overusing "I" in my writing?

style technical-writing academic-writing asked Jul 6, 2018 at 20:07

writing.stackexchange.com

8 votes

Tables/database/literature of specific or optical rotation

experimental-chemistry spectroscopy stereochemistry reference-request asked Nov 28, 2015 at 23:13

chemistry.stackexchange.com

5 votes

Which thermodynamic ensemble does Gaussian's BOMD functionality sample?

software asked Jul 29, 2016 at 5:59

chemistry.stackexchange.com

Top Answers

How to calculate molecular dipole moment from a known wavefunction?

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What are typical runtimes for CASSCF calculations?

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Is dipole moment a vector?

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What do these labels for molecular electronic states mean?

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Python package for modelling chemical reactions

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How to calculate Lennard-Jones potential with quantum mechanical methods

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Why are correlation consistent basis sets used with DFT calculations?

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How do I show that a transition is magnetic dipole allowed with group theory/symmetry?

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Is there any software package for quantum chemistry that includes CAMB3LYP?

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Molecular orbital diagram and irreducible representations for dinitrogen

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What does the format nF10.8 mean?

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How do you calculate the dipole moment of larger molecules?

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Calculating dipole moments from atomic partial charges

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Why rotate orbitals in a CASSCF calculation?

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Initial guess for Unrestricted Hartree-Fock calculation

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Explaining the Relative Energies of Various Vibrational Modes

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How to run a B2PLYP-D3 calculation in Gaussian 09?

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How DFT-D3 incorporates coordination number (CN) into C6

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What defines basis sets in computational chemistry?

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Gaussian Error: Zero Point Energy Calculation on Fluoroform fails

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Are "gas phase" calculations the same as "vacuum" calculations?

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Analytical gradient of the Hartree-Fock nuclear-electronic repulsion term

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How to do Lowdin symmetric orthonormalisation?

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Extract all structures of Gaussian 09 molecular dynamics calculation using babel?

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Calclulation of MP2 first order wave function

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Notation for excited states

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Can visible light or infrared radiation excite electrons?

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Is there a relation between transition density and density differences?

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What are complete active space methods and how are such spaces defined for molecules?

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Column order, signs of MO coefficients, and density matrix construction in Hartree-Fock

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