mpqc3 binary package in Ubuntu Xenial ppc64el
MPQC3 is an ab-inito quantum chemistry program. It is especially designed to
compute molecules in an explicitly-
.
It can compute energies and gradients for the following methods:
* Hartree-Fock (HF)
* Density Functional Theory (DFT)
* Second-order Moeller-Plesset pertubation theory (MP2)
.
Additionally, it can compute energies for the following methods:
* Local MP2 (LMP2)
* Explicitly-
* Explicitly-
(DF-CCSD-F12)
* Explicitly-
perturbative triples (DF-CCSD(T)-F12)
.
It also includes an internal coordinate geometry optimizer.
Publishing history
Date | Status | Target | Component | Section | Priority | Phased updates | Version | ||
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2016-02-17 15:31:48 UTC | Published | Ubuntu Xenial ppc64el | release | universe | science | Optional | 0.0~git20160216-1 | ||
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Deleted | Ubuntu Xenial ppc64el | proposed | universe | science | Optional | 0.0~git20160216-1 | |||
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2016-02-17 15:33:35 UTC | Superseded | Ubuntu Xenial ppc64el | release | universe | science | Optional | 0.0~git20160214-1 | ||
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2016-02-18 18:10:10 UTC | Deleted | Ubuntu Xenial ppc64el | proposed | universe | science | Optional | 0.0~git20160214-1 | ||
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2016-02-14 23:46:36 UTC | Superseded | Ubuntu Xenial ppc64el | proposed | universe | science | Optional | 0.0~git20150911-1 | ||
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