mpqc3 0.0~git20150911-1 source package in Ubuntu
Changelog
mpqc3 (0.0~git20150911-1) unstable; urgency=medium * Initial release. -- Michael Banck <email address hidden> Sat, 06 Feb 2016 22:09:41 +0100
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- misc
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section |
|---|
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| mpqc3_0.0~git20150911-1.dsc | 2.1 KiB | 02fb665129df7c036bd0b9ad0db5e3696e451dc4cdcc1f5dbbee70ff29506761 |
| mpqc3_0.0~git20150911.orig.tar.gz | 9.3 MiB | 6e103440cd85ac4b151af342ee4aa202c49a21e5c5164f6ff798b3bba89fe5e6 |
| mpqc3_0.0~git20150911-1.debian.tar.xz | 3.7 KiB | ea8229bb9343df8dcfae925bba6b5e92d08b83ab24f5ec8a8d82c837aa3a06ed |
No changes file available.
Binary packages built by this source
- mpqc3: Massively Parallel Quantum Chemistry Program
MPQC3 is an ab-inito quantum chemistry program. It is especially designed to
compute molecules in an explicitly-correlated fashion.
.
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-correlated density-fitted MP2 (DF-MP2-F12)
* Explicitly-correlated density-fitted coupled-cluster singles doubles
(DF-CCSD-F12)
* Explicitly-correlated density-fitted coupled-cluster singles doubles with
perturbative triples (DF-CCSD(T)-F12)
.
It also includes an internal coordinate geometry optimizer.
- mpqc3-data: Massively Parallel Quantum Chemistry Program (data files)
MPQC3 is an ab-inito quantum chemistry program. It is especially designed to
compute molecules in an explicitly-correlated fashion.
.
This package contains the basis sets.
- mpqc3-dbgsym: debug symbols for package mpqc3
MPQC3 is an ab-inito quantum chemistry program. It is especially designed to
compute molecules in an explicitly-correlated fashion.
.
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-correlated density-fitted MP2 (DF-MP2-F12)
* Explicitly-correlated density-fitted coupled-cluster singles doubles
(DF-CCSD-F12)
* Explicitly-correlated density-fitted coupled-cluster singles doubles with
perturbative triples (DF-CCSD(T)-F12)
.
It also includes an internal coordinate geometry optimizer.
