Parents (Total: 14)

The searched file hash is included in 14 parent files which include package known and seen by metalookup. A sample is included below:

Key	Value
FileSize	28959834
MD5	3122E875C95E61C686D65C3A931CDBE7
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~git20170109-1
SHA-1	131DFB07DECAA28E6E73EE8D49A8BAE104CF60DE
SHA-256	6AD9F4A42081C3874A34F209C7A264636D6D485E83F1357041D2E358F4FEE721

Key	Value
FileSize	27306174
MD5	42A39F044BA5A27B8A1BA445968012BC
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~git20170109-1
SHA-1	02EC2BEC6B3E7322E3DD3E3E2659C66B9468EDB1
SHA-256	18D5F4AC2C5D1FBDCDA7E18A6349954E5EE1C7085E5698F941F89DFFD92CC227

Key	Value
FileSize	29378404
MD5	778BC98386F2E5073FE799EDF0F3B1BF
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~git20170109-1
SHA-1	5452422788E18D904DBF80C398750929ADBFCBA9
SHA-256	F5BC6CC031994F12115C1EF6BFF0AD9A7C227757B3FA140A0E23238F3BAC45AE

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

Key	Value
FileSize	28107742
MD5	98A942A109BBC0537E2BD31847A1BC9F
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	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	bagel
PackageSection	science
PackageVersion	0.0~git20170109-1
SHA-1	4843C79343E3DF5E966B833539089F8C0B5C7FF5
SHA-256	306798CB2DAD9342654E1D272060FF561279DC5A007403C56D4DDB51091C71C9

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	27469524
MD5	3F633C4AE804E29CCAA0476A6CF0650F
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	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	bagel
PackageSection	science
PackageVersion	0.0~git20170109-1
SHA-1	4D073B63E1E0C3CBD18DB25AFBC230E411D4463B
SHA-256	12A184813FAD523591C17EBB04550FDE5F77DAD37040FC7EFBD43594DC45D74E

Key	Value
FileSize	28340062
MD5	B13C8996ED40C739EBAF2524888FD9E3
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	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	bagel
PackageSection	science
PackageVersion	0.0~git20170109-1
SHA-1	6B4C7831BCB96B5047B82328CA2F115A1BB34A83
SHA-256	679DAC74C1613A4597729493741F733E03A7B95605258842BC34AEA868DD4B84

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	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	28758714
MD5	209A4CE8660A7A63A7EF77EBF9491985
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	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	bagel
PackageSection	science
PackageVersion	0.0~git20170109-1
SHA-1	35FDBC1462D0159C05134BC90B01D7C31660164F
SHA-256	4925F4F56DFEDB9C297B323E5EDDD2028BE721BFCD76C0B4660F12034442155D

Key	Value
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

Key	Value
FileSize	29772034
MD5	2D4173F1B10FCE4D8BA3A20DE82F88D4
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~git20170109-1
SHA-1	D45B68C34358599B5EC600DC0CFD3EB5F52459EE
SHA-256	36AD46A641B120C4CCEA0F41C45F59236A07862A5FC96FFBDF0418E7FBBDF760

Key	Value
FileSize	27654112
MD5	900DA6CBCA3733141BC24C3EB9872330
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	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	bagel
PackageSection	science
PackageVersion	0.0~git20170109-1
SHA-1	5D7E3D600C100ACE38F39A9CB5FA65243FDCEE85
SHA-256	5A3175C21C6037328D735E375DA5BCC258A93B67E68C4D1B8C88C0EBCA3559FA