Exploiting explicitly correlated electronic structure methods for accurate molecular calculations involving heavy main group elements
Abstract
Recent advances in explicitly correlated electronic structure methods, namely MP2-F12 and CCSD(T)-F12, have demonstrated significant improvements in accuracy and efficiency due to the much improved convergence with respect to the one-particle basis set. Recent work in our group involving the heavy post-d main group elements will be presented, including new F12-optimized Gaussian basis sets and benchmark molecular calculations.
- Publication:
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APS March Meeting Abstracts
- Pub Date:
- March 2010
- Bibcode:
- 2010APS..MARQ28002P