BAGEL‎ > ‎

CASPT2 gradients by SMITH3

posted Jan 11, 2015, 5:34 PM by Toru Shiozaki   [ updated Jan 11, 2015, 5:35 PM ]
After >2.5 years in the making, Matthew and Toru have finally finished implementing the nuclear gradients for fully internally contracted (i.e., Molcas-type) CASPT2! The implementation has been facilitated by a newly developed code generator SMITH3. The implementation is available publicly in the "smith" branch on github. Check it out!