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ANZGC FlyingFalcon
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13 votes
2 answers
281 views

Is it possible for the kinetic energy integral to be negative?

13 votes
0 answers
367 views

MNDO integrals in the global coordinate system

8 votes
1 answer
639 views

Proving a thermodynamic relation between $(\partial H/\partial T)_p$ and $(\partial U/\partial T)_V$

8 votes
0 answers
124 views

Are primitive GTOs normalised before contraction, or is the resultant basis function normalised afterwards?

7 votes
1 answer
1k views

Valence bond theory and molecular orbital theory — how do they complement one another?

6 votes
1 answer
523 views

Basis sets - negative contraction coefficients?

4 votes
1 answer
931 views

When diagonalising the overlap matrix, what happens if the square root of the diagonal matrix does not exist?

4 votes
1 answer
2k views

C4v point group complexes and the group orbitals (MO Theory)

4 votes
0 answers
70 views

How do STO-based computer programs implement the STO integral formulae?

3 votes
1 answer
166 views

How are orbitals displayed in computational Chemistry software?

3 votes
0 answers
77 views

CNDO/2 clarification

2 votes
1 answer
67 views

Extended Hückel method: what are the atomic orbital energies usually used?

2 votes
0 answers
151 views

Hydrogen Bonding in Water (MO theory)

2 votes
1 answer
416 views

Possible erratum in solutions to Orbital Interactions in Chemistry 2ed [closed]

2 votes
0 answers
131 views

Electronic States of the (unstable) tetrahedral CrCl4

2 votes
0 answers
139 views

How do computational chemistry programs determine the irreducible representation of a molecular orbital?

2 votes
2 answers
155 views

GTOs of higher quantum numbers?

1 vote
2 answers
368 views

Effective nuclear charge and electron repulsion

1 vote
2 answers
121 views

Perturbation Theory in Orbital Interactions in Chemistry

1 vote
0 answers
36 views

Gauche conformations for 14-electron AH2BH2 systems

1 vote
0 answers
114 views

Is there a mathematical basis behind the HSAB theory?

1 vote
1 answer
1k views

Oxalate Anion MO Diagram

1 vote
1 answer
4k views

What are Mulliken atomic charges, and how are they computed?

1 vote
0 answers
51 views

Four-electron integrals over GTOs

1 vote
1 answer
316 views

How is the Hessian evaluated?

0 votes
1 answer
257 views

Quantitative MO theory- how is the overlap integral and the weighting coefficients of the molecular orbital actually evaluated?

0 votes
1 answer
59 views

Why does raising the surrounding pressure raise the vapor pressure of a liquid?