| Key | Value |
|---|---|
| FileName | ./usr/share/doc/bagel/examples/h2o_svp_cassecond.json |
| FileSize | 449 |
| MD5 | A93204347308E23F06F4E285BFF9B68B |
| SHA-1 | 0CCF94EF9DD969FF798124E4192900472485333E |
| SHA-256 | 4567C6D2142B0AC2217920EF1BCC6E09BCBD67DBB388D28F77A796365BB03289 |
| SSDEEP | 12:GC7DsWw9871dCmUdHx2NQH/zHJpFKHcgok:GKDkCxdtUd2kZ2 |
| TLSH | T1D9F0E59098A20E4663CD79614364850E1603EFAB1ADD3D00378B6BFC8F5CCA971F0B58 |
| hashlookup:parent-total | 9 |
| hashlookup:trust | 95 |
The searched file hash is included in 9 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 | 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 |
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| 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 |
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| Key | Value |
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| 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 |
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| 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 |
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| 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 |
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| 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 |
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