mpqc3 0.0~git20170114-4.1 (arm64 binary) in ubuntu disco
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)
* Explicitly-
(DF-CASSCF-F12)
* Explicitly-
interaction (DF-MRCI-F12)
.
It also includes an internal coordinate geometry optimizer.
Details
- Package version:
- 0.0~git20170114-4.1
- Status:
- Obsolete
- Component:
- universe
- Priority:
- Optional
Downloadable files
- mpqc3_0.0~git20170114-4.1_arm64.deb (6.2 MiB)