Parents (Total: 1)

The searched file hash is included in 1 parent files which include package known and seen by metalookup. A sample is included below:

Key	Value
FileSize	35225780
MD5	2B051911ED26C05B8D91F7C053CCB4BB
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) * Extended multistate CASPT2 (XMS-CASPT2) . Additionally, it can compute energies for the following methods: * Configuration-interaction singles (CIS) * Full configuration-interaction (FCI) * Multi-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 is able to optimize stationary geometries and conical intersections and to compute vibrational frequencies. . 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	1.2.2-1ubuntu2
SHA-1	2910BE2931DD7ED35BEA849A5A2E661438FFDD9F
SHA-256	8271735EA4D01584FD5A61FAE6E062BFDF4DE2A1E51043CDDE9A66FEA763BF61