tag: quantum-chemistry

Fitting the parameters in STO-LG In computational chemistry, the Slater-type orbital (STO) more accurately describes the qualitative features of the molecular orbitals than Gaussian functions (GF). However, calculating the two-electron integral using STO can be costly. On the other hand, integrating GFs is relatively cheap. One way to solve this problem is to use a linear combination of GFs to approximate a STO. Such linear combination of Gaussian functions is called contracted Gaussian functions (CGF)....

Calculating energy of 1D Schrödinger equation using Sympy I was reading Szabo’s book “Modern Quantum Chemistry” and saw the exercise questions that seem to be solvable via programming. Hence I decided to give it a try and pick up sympy at the same time. I was a mathematica user back in undergrad, but have not used it ever since. Maybe sympy will just do the same trick. Here is the question (exercise 1....