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BrianQC module :
 
 
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License Type

Single Seat

Cluster

Unlimited

License Coverage

Single Research Group

Single Research Group

Single Research Group

Multi-Group  License

Site License

  • Single Seat License: This license offers node-locked installation on one machine with up to 32 compute core capacity, providing a cost-effective solution for individual users.
  • Cluster License: This license offers node-locked installation on multiple machines with a combined installation capacity of up to 256 compute cores, catering to the needs of customers with limited budgets who still hope to capitalize the power of their computing clusters.
  • Unlimited-Core Single Group License: This license remains unchanged and offers node-locked and FlexNet license keys for an unlimited number of cores within a single research group, providing flexibility and scalability for research teams.
  • Multiple Research Group License: This license is designed for up to three associated groups from different departments or one department inclusively. It offers an unlimited core license with both node-locked and FlexNet licenses available, supporting collaborative research efforts across multiple teams.
  • Site License: As always, this license serves users of the entire institution, ensuring that all members have access to Q-Chem's powerful computational chemistry tools.


Include BrianQC module for NVIDIA GPU computing

1

2

4

8

16

32

64

Unlimited

GPU

GPUs

GPUs

GPUs

GPUs

GPUs

GPUs

GPUs


Q-Chem is an ab initio quantum chemistry software package for fast and accurate simulations of molecular systems, including electronic and molecular structure, reactivities, properties, and structure.





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)