Parents (Total: 2)

The searched file hash is included in 2 parent files which include package known and seen by metalookup. A sample is included below:

Key	Value
FileSize	36798820
MD5	822B1B629ABF86E9E29AE808F649D058
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	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	bagel
PackageSection	science
PackageVersion	1.2.2-6
SHA-1	F1368E34D826A0C24A5145F3F8E699E7325298C0
SHA-256	D71A12CEED542B1B5E231A1BD7CA7EDBF3321CAF618CEDEF42C5B6F2C896FAD3

Key	Value
FileSize	34832540
MD5	7CB71B1A91893825711E64F0E2EEBE2A
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	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	bagel
PackageSection	science
PackageVersion	1.2.2-6
SHA-1	0F0F509C8E52C317F686ACAA60B733A39238C5D1
SHA-256	EC67420E9DF71E2B0D5A89A48C0515A88D56A24F631BCA501F6D72B4A8AD1493