mpqc binary package in Ubuntu Xenial ppc64el
MPQC is an ab-inito quantum chemistry program. It is especially designed
to compute molecules in a highly parallelized fashion.
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It can compute energies and gradients for the following methods:
* Closed shell and general restricted open shell Hartree-Fock (HF)
* Density Functional Theory (DFT)
* Closed shell second-order Moeller-Plesset pertubation theory (MP2)
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Additionally, it can compute energies for the following methods:
* Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12)
* Second order open shell pertubation theory (OPT2[2])
* Z-averaged pertubation theory (ZAPT2)
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It also includes an internal coordinate geometry optimizer.
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MPQC is built upon the Scientific Computing Toolkit (SC).
Publishing history
Date | Status | Target | Component | Section | Priority | Phased updates | Version | ||
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2016-02-15 17:09:01 UTC | Published | Ubuntu Xenial ppc64el | release | universe | science | Optional | 2.3.1-16ubuntu5 | ||
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Deleted | Ubuntu Xenial ppc64el | proposed | universe | science | Optional | 2.3.1-16ubuntu5 | |||
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2016-02-06 20:45:28 UTC | Superseded | Ubuntu Xenial ppc64el | proposed | universe | science | Optional | 2.3.1-16ubuntu4 | ||
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2016-02-15 17:24:27 UTC | Superseded | Ubuntu Xenial ppc64el | release | universe | science | Optional | 2.3.1-16ubuntu3 | ||
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