| Key | Value |
|---|---|
| FileName | ./usr/share/doc/bagel/changelog.Debian.gz |
| FileSize | 990 |
| MD5 | 5A8F737433D99DB106179C37308D77F1 |
| SHA-1 | 2B5A819F6336D31E042A81403782FFAEDBCEBA2E |
| SHA-256 | 57A9E6727AB0571CB817AB7B6D25473CE5E0FFABE649BD15906F95110F6BFCF8 |
| SSDEEP | 24:X4nwXOwejdqmGBH0La9b7IzpUUC03GL9EpcukVRHu1:X4w+wqdeH5Iz6UbWL9EWVRO1 |
| TLSH | T1A611C842F2A588FF8A4B8DB90C008E6870160F5C670F9C57CC7D441976354CFDA0184D |
| hashlookup:parent-total | 5 |
| hashlookup:trust | 75 |
The searched file hash is included in 5 parent files which include package known and seen by metalookup. A sample is included below:
| Key | Value |
|---|---|
| FileSize | 454764 |
| MD5 | 0206CE745E25D95C8483E414AEE014D9 |
| PackageDescription | Computational Chemistry Package (data files) 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. . This package contains the basis sets. |
| PackageMaintainer | Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com> |
| PackageName | bagel-data |
| PackageSection | science |
| PackageVersion | 0.0~git20160507-3 |
| SHA-1 | 0925D7298F699FFC96D64B024DA3F0503C136D29 |
| SHA-256 | 8DAA94A833188F65788651DF4F666F5EF9CACBD77560C749DA0EF43F63C65A3E |
| 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 | 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 | 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 |