Chemistry
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pentavalentcarbon
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84 Answers

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25 votes

How to calculate molecular dipole moment from a known wavefunction?

25 votes
Accepted

What are typical runtimes for CASSCF calculations?

19 votes
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Is dipole moment a vector?

17 votes
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What do these labels for molecular electronic states mean?

16 votes
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Python package for modelling chemical reactions

16 votes
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How to calculate Lennard-Jones potential with quantum mechanical methods

15 votes
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Why are correlation consistent basis sets used with DFT calculations?

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

13 votes
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What does the format nF10.8 mean?

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

13 votes
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Molecular orbital diagram and irreducible representations for dinitrogen

11 votes
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How do you calculate the dipole moment of larger molecules?

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

11 votes
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Calculating dipole moments from atomic partial charges

11 votes
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Why rotate orbitals in a CASSCF calculation?

10 votes

Gaussian Error: Zero Point Energy Calculation on Fluoroform fails

10 votes
Accepted

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

10 votes

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

10 votes
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Explaining the Relative Energies of Various Vibrational Modes

10 votes
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Initial guess for Unrestricted Hartree-Fock calculation

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

9 votes
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Calclulation of MP2 first order wave function

9 votes
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How to do Lowdin symmetric orthonormalisation?

9 votes

What defines basis sets in computational chemistry?

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

8 votes
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Can visible light or infrared radiation excite electrons?

8 votes
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Notation for excited states

8 votes
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Is there a relation between transition density and density differences?

8 votes
Accepted

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

7 votes
Accepted

How to choose proper active space in method such as CASPT2 and CASSCF?

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