Skip to main content
10 votes

Inconsistencies in a famous point group table

After hours of conversation with three participants including me, I can make the following conclusions. Answer to the question It's likely an unintentional "error" in the publication. In ...
Nike Dattani - No Free Time's user avatar
6 votes

Trouble finding pdfs of "Tables of Interatomic Distances and Configuration in Molecules and Ions" series books

Found No. 18: https://archive.org/details/tablesofinterato0000lesu/page/n3/mode/1up (an Archive.org account is free and fairly quick to register for).
Shern Ren Tee's user avatar
5 votes
Accepted

Gaussian 16: Relaxed scan using Jacobi coordinates expressed using generalized internal coordinates

Based on the GIC page in Gaussian website and your picture, the definition of the coordinates would be: ...
S R Maiti's user avatar
  • 7,011
4 votes

How are z-matrices represented in the various matter modeling packages?

CFOUR The cfour software uses one of the most standard formats, and one of the cleanest formats, for z-matrices. Specification of the format The first column contains a list of all of the nuclei. The ...
Nike Dattani - No Free Time's user avatar
2 votes

Gaussian 16: Relaxed scan using Jacobi coordinates expressed using generalized internal coordinates

Defining the geometry in terms of z-matrix internal coordinates would make this very easy, I think. Define COM as a dummy atom, place another dummy atom to define the molecular plane, place A and B ...
Frank Jensen's user avatar
  • 1,796
2 votes

Cubic spline interpolation through a series of images

The whole point of splines is that, as piecewise polynomials, they are cheap to interpolate. So here's how to numerically re-parametrise a spline by arc length: Form a fine grid of the prior ...
Shern Ren Tee's user avatar

Only top scored, non community-wiki answers of a minimum length are eligible