| FileSize | 17892782 |
| MD5 | 8345C3B56E7662CCB11DCCA4012A28A3 |
| PackageDescription | Computational Chemistry Package
BAGEL (Brilliantly Advanced General Electronic-structure Library) is a
computational chemistry package aimed at large-scale parallel
computations. It specializes on highgly accurate methods and includes
density-fitting and relativistic effects for most of the methods it
implements.
.
It can compute energies and gradients for the following methods:
* Hartree-Fock (HF)
* Density-Functional Theory (DFT)
* Second-order Moeller-Plesset perturbation theory (MP2)
* Complete active space SCF (CASSCF)
* Complete active space second order perturbation theory (CASPT2)
.
Additionally, it can compute energies for the following methods:
* Mult-state internally contracted multireference configuration-interaction
(ic-MRCI)
* N-electron valence-state second order perturbation theory (NEVPT2)
* Active-space decomposition (ASD) for dimers and for multiple sites via
density matrix renormalization group (ASD-DMRG)
.
BAGEL does not include a disk interface, so computations need to fit in
memory. |
| PackageMaintainer | Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com> |
| PackageName | bagel |
| PackageSection | science |
| PackageVersion | 0.0~git20150902-1ubuntu2 |
| SHA-1 | 526725E2F381D12E5839C9FE51C900A71234223A |
| SHA-256 | 33518E1E48821B97377CC6CF5563604CEDD424DBB1FB9C0EA0CCE8A08401ACF5 |