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We need to add a readme to each project directory with the instructions/background for the project.

Dear Authors,

Thank you for such great tutorials. I am struggling in reading the eri.dat. From the hints and the formulae, I calculated the index of <66|66> to be 405 which seems that there should 405+1 elements in the lower triangle matrix. But there are only 228 lines in the eri.dat. Did I misunderstand something in the permutational symmetry? Could you give some more hints?

Many thanks,
Jiayan

I wanted to check to see if the project 3 error has been fixed? The commit message is under S^-1/2 matrix hint.

First, thank you for the tutorials, they proved very useful to me, I extended my https://github.com/aromanro/HartreeFock project starting from your tutorials (unfortunately I found them quite late, I already had HF working).

I opened this just to let you know that the formulae seem to have a transparent background and they are almost invisible with the GitHub dark theme.

Thank you again for making this available!

Some of the projects on the old wiki had hints to go with them, we want to make sure these get ported over to the correct projects here

First a huge thanks for providing these projects for us to work through--enormously helpful!

Also, just spent a few hours debugging my code and realized the issue may be with your indices on the out-of-plane angle exercise. You can see the solution code here. I believe this does not match with the out-of-angle formula provided in the README.md which describes k as the central index from which e_ki is computed. In the code the slight swapping of k and j in the out-of-plane code loop makes j the central atom and changes the computed angles.

Am I missing something here? Thanks so much :)

Hi. I am trying to follow the tutorial in Project #2 but I am finding difficulty in understanding the hessian file. It should have (3N)² entries, but they actually have 3N² (27 for water, instead of 81, and 432 for benzene and 3-chlorobut-1-ene, instead of 1296). Am I missing something or should it have more entries?

#2 is the WIP for this.

All test input files and output for each project will be added to the project folders in place in the repo.

Dear Author,
Thank you for creating these projects for new learners like me. I am struggling in ProgrammingProjects/Project#02/ to get the Mass-Weighted Hessian Matrix. I am not properly getting the sequence to divide by masses of mi and mj. My code is not giving me the right answer. Can you please share the code for this step? Thank you.

Since GFMD does not support latex we will have to put equations in with Latexit and link the images into the readme's

A factor of 2 is missing in the definition of the density matrix.

I computed the CIS matrix using my code and although I get the same eigenvalues as in https://github.com/CrawfordGroup/ProgrammingProjects/blob/master/Project%2312/output/h2o/STO-3G/output_cis.txt

I got some matrix elements with a different sign than in https://github.com/CrawfordGroup/ProgrammingProjects/blob/master/Project%2312/hints/hint1.md

Are the values in the matrix in hint 1 correct?