May 012012

The quantum chemistry program package Psi4 is about to be rolled out in a couple of months.  The new version is not going to be a simple upgrade of Psi3: the program infrastructure was completely rewritten and relies heavily on python, or better Psithon a dialect of python well suited to meet the scripting needs of quantum chemists.  In other words, you can no longer invoke laziness if you don’t  run basis set extrapolation schemes and BSSE corrections: these can be executed with one or few lines of Psithon.  Psi4 is close to 100% C++.  It has a balanced amount of object oriented code and a growing amount of it also relies on STL templates (rarely seen in Psi3).  Plus a subset of boost will ship with Psi4, so you get free smart pointers, tuples, and more goodies.  Unfortunately, Psi4 is not yet iPad friendly.  But who knows, considering the frantic speed  at which the developers have been progressing we can expect any surprise.

A good starting point to follow the latest developments is to visit the psi4 trac page (full access is granted only to developers) and the psi project page.


 May 1, 2012  Uncategorized

  One Response to “Psi4”

  1. What I like about PSI4 is that it is extremely developer friendly. It’s so easy to write a code there even if you’re beginner.
    Go PSI4! =)

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