Q-Chem 6.1

New Features in Q-Chem 6.1

We are pleased to present the latest release of the Q-Chem ab inito quantum chemistry software package, Q-Chem 6.1. It has many improvements and new features, including:
  • Force decomposition analysis (Abdulrahman Aldossary, Yuezhi Mao, Marti Gimferrer)
  • Addition of POL and NOCV terms to EDA2 energy decomposition analysis (Hengyuan Shen)
  • RI-CC2-EOM-SF, EA, and IP (Garrette Paran, Thomas Jagau, Cansu Utku)
  • Improvements to the new libopt3 geometry optimizer, including transition state optimization and new initial model Hessian (Peter McLaughlin)
  • Vibrational circular dichroism (VCD) spectroscopy (Yu Zhang, Kuan-Yu Liu, Eric Berquist, Evgeny Epifanovsky)
  • Decomposition analysis of vibronic spectra with IQmol (Kuan-Yu Liu, Peter McLaughlin, Andrew Gilbert)
  • PCM solvent effects for the nuclear-electronic orbital (NEO) method (Mathew Chow, Sharon Hammes-Schiffer)
  • Calculation of magnetic properties with GIAO basis (Jonathan Wong, Brad Ganoe, Tim Neudecker, Adam Rettig, Xiao Liu, Joonho Lee, Jiashu Liang)
  • Computation of MO overlaps at displaced geometries (John Herbert)
  • Slater transition method and transition potential method for core-level electron binding energies and XAS (Subrata Jana, John Herbert)
  • Spin-orbit NTO analysis for TDDFT and SF-TDDFT (Saikiran Kotaru)

For a complete list of new features, bugfixes, and improvements, please see the Q-Chem 6.1 release log.


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