Binary package “mpqc” in ubuntu noble
Massively Parallel Quantum Chemistry Program
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 perturbation 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).
Source package
Published versions
- mpqc 2.3.1-22 in amd64 (Release)
- mpqc 2.3.1-22 in amd64 (Updates)
- mpqc 2.3.1-22build2 in amd64 (Proposed)
- mpqc 2.3.1-22build2 in amd64 (Release)
- mpqc 2.3.1-22 in arm64 (Release)
- mpqc 2.3.1-22 in arm64 (Updates)
- mpqc 2.3.1-22build2 in arm64 (Proposed)
- mpqc 2.3.1-22build2 in arm64 (Release)
- mpqc 2.3.1-22 in armhf (Release)
- mpqc 2.3.1-22 in armhf (Updates)
- mpqc 2.3.1-22build2 in armhf (Proposed)
- mpqc 2.3.1-22build2 in armhf (Release)
- mpqc 2.3.1-22 in ppc64el (Release)
- mpqc 2.3.1-22 in ppc64el (Updates)
- mpqc 2.3.1-22build2 in ppc64el (Proposed)
- mpqc 2.3.1-22build2 in ppc64el (Release)
- mpqc 2.3.1-22 in riscv64 (Release)
- mpqc 2.3.1-22 in riscv64 (Updates)
- mpqc 2.3.1-22build2 in riscv64 (Proposed)
- mpqc 2.3.1-22build2 in riscv64 (Release)
- mpqc 2.3.1-22 in s390x (Release)
- mpqc 2.3.1-22 in s390x (Updates)
- mpqc 2.3.1-22build2 in s390x (Proposed)
- mpqc 2.3.1-22build2 in s390x (Release)