Parents (Total: 4)

The searched file hash is included in 4 parent files which include package known and seen by metalookup. A sample is included below:

Key	Value
FileSize	18304206
MD5	10C415421096DF958CD6DCCA11A13C5F
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: * 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 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~git20160507-3
SHA-1	0CCC63139C0CE62F48C79C1C87CE4154ADED1519
SHA-256	8ACCEBCAD377FC0ABCB8C58C809BE9E9EEAC7C5EADDA87A6C72186827608479E

Key	Value
FileSize	19935276
MD5	2DB9BE3D7FF36A9C7E8901F9CC13FF0B
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: * 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 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~git20160507-3
SHA-1	4CA3CF0D4B52EDB0DE063F223200DCADEB0F700F
SHA-256	2B7D394435E591DB63389BDE863224AE4A3D1E0EFD8E20FFC430332B2ACCEF2A

Key	Value
FileSize	19231694
MD5	617B4D7446C98C4ECF2A362ED95F1839
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: * 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 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~git20160507-3
SHA-1	CBF5C8796C276DF3C8CF4D2F49AE245C893E151A
SHA-256	1C28CE4D31A68EF4AC56756ABB2309C794DE647C3AC58E8C24E6006ED617136C

Key	Value
FileSize	19644234
MD5	35F0EC7C76CA5145270441032F4B02B2
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: * 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 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~git20160507-3
SHA-1	D6647AFE0F832E2940865D6E8D0B9822FA8D89A4
SHA-256	B4B42FECC8F9EB0D55E414F5E6BDBDB81C1E9C3BE99EA3DD19D243FBC01233CC