qmbench.net - qmbench · challenges for numerical quantum chemistry

Description: QMBENCh provides databases and challenges for the critical evaluation of quantum chemical methods. Through contributions of the community we strive to deliver curated data, easily accessible for theoretical chemists.

chemistry (1059) qm (183) dft (59) quantum chemistry (24) wft (14) blind challenges (1)

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Login Background The ever-increasing accuracy of quantum chemical calculations calls for subtle experimental benchmarks to test their systematic performance. This can be achieved in many ways, such as blind test challenges. Hereby, theoretical groups are called to reproduce an experimental observation without the bias of knowing beforehand the target result. The latter allows for constructive joint efforts, and sometimes surprising findings. The data can also be later combined in benchmark sets, which can t

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