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SMITH updates: Parallelization and XMS-CASPT2

posted Feb 17, 2016, 4:24 PM by Toru Shiozaki
We have recently implemented the extended multistate CASPT2 (XMS-CASPT2) with full internal contraction in the BAGEL package. In addition, we have parallelized the SMITH-based code (intra- and inter-node hybrid parallelization). The code for the nuclear energy gradients is currently under development.