2 responses to “Convergence failures and hidden electronic states: the world of computational chemistry”

  1. Finishing the fourth-year project – University of Leicester

    […] the end my project consisted of four components, two of which involved simulating molecules using electronic structure theory to aid in detecting them in the future, while the other two consisted of optimising and using a […]

  2. Darragh McCurragh

    This often reminds me of the three celestial bodies problem in mathematics which knows no solution, however, the planets and their moons still have (rather) stable orbits around their suns. Several decades ago I tried to put the Huecker Molecular Orbital model into a computer (punch cards back then and you had to “queue” for computing time at the “mainframe” whose capacity was less than any mobile phone or pocket calculator has today … sigh), and I tried to formulate each atom as matrices to feed into “lattices” to let them interact. I never got very far because the complexity seemed to go up exponentially even for simple two-atom molecules of the methane, ethane, propane … series. Nowadays you can afford more “brute force” methods as computing time and esp. memory are no bottle necks anymore. Good luck!

Network-wide options by YD - Freelance Wordpress Developer