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pentavalentcarbon
  • Member for 10 years
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25 votes
Accepted

What are typical runtimes for CASSCF calculations?

24 votes

How to calculate molecular dipole moment from a known wavefunction?

19 votes
Accepted

Is dipole moment a vector?

17 votes
Accepted

What do these labels for molecular electronic states mean?

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

15 votes
Accepted

Python package for modelling chemical reactions

14 votes
Accepted

How to calculate Lennard-Jones potential with quantum mechanical methods

13 votes
Accepted

What does the format nF10.8 mean?

13 votes
Accepted

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

13 votes
Accepted

Molecular orbital diagram and irreducible representations for dinitrogen

12 votes
Accepted

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

11 votes
Accepted

Calculating dipole moments from atomic partial charges

11 votes
Accepted

Why rotate orbitals in a CASSCF calculation?

11 votes
Accepted

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

10 votes
Accepted

Explaining the Relative Energies of Various Vibrational Modes

10 votes
Accepted

Initial guess for Unrestricted Hartree-Fock calculation

10 votes

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

10 votes
Accepted

How do you calculate the dipole moment of larger molecules?

10 votes

Gaussian Error: Zero Point Energy Calculation on Fluoroform fails

10 votes
Accepted

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

9 votes
Accepted

How to do Lowdin symmetric orthonormalisation?

9 votes

What defines basis sets in computational chemistry?

9 votes
Accepted

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

9 votes
Accepted

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

8 votes
Accepted

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

8 votes
Accepted

Calclulation of MP2 first order wave function

8 votes
Accepted

Is there a relation between transition density and density differences?

7 votes
Accepted

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

7 votes
Accepted

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

7 votes
Accepted

Can visible light or infrared radiation excite electrons?