| Key | Value |
|---|---|
| FileName | ./usr/share/bagel/ecp46mdf.json |
| FileSize | 2621 |
| MD5 | A19DF7FD446C3A8826BAAFCB04780C3B |
| RDS:package_id | 182052 |
| SHA-1 | 04D6011809E0A4D0D8B7AAD3328F0070AC01009F |
| SHA-256 | 7653DB23A6680699D3C73882ABB15D2A9F48CE9A2C1D58647EB61212A709C972 |
| SSDEEP | 48:WGWfIW9W/YRW9WRW9FWYk6W9GW9DW9Umrgszs4o+tVdNKIPo+ReFk0ZKv:2IVGZtEUgz9oAV7KUobFk0ZKv |
| TLSH | T17F51B514CADA0C00D043E759415A7EC514E7BF2B98DABC1EBA5F060D9F0E35D92AB6E8 |
| insert-timestamp | 1679422925.6217349 |
| source | RDS.db |
| hashlookup:parent-total | 34 |
| hashlookup:trust | 100 |
The searched file hash is included in 34 parent files which include package known and seen by metalookup. A sample is included below:
| Key | Value |
|---|---|
| FileSize | 35010324 |
| MD5 | E26C3B46C954E0B1D3E2154ECAF16F6B |
| 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 | Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com> |
| PackageName | bagel |
| PackageSection | science |
| PackageVersion | 1.2.2-1ubuntu1 |
| SHA-1 | 0183960CCD9BAC102F7C3C0AF50DB8C5E30828BC |
| SHA-256 | DB88E7313FFEB68CA7303DFE5B35C26BC26A237D3E87BCDA12EBAC30E86E7C78 |
| Key | Value |
|---|---|
| FileSize | 32855264 |
| MD5 | 115DD49D4C7ACC15128D74E150C660F5 |
| 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 | 1.2.2-1 |
| SHA-1 | 053386616DC870C069C69C0D0AE23C30A0F3630C |
| SHA-256 | 75A83570FE4393B4CD510C6E7FC274607F6659A480FF6D64942D176432467B8A |
| 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 | 33335904 |
| MD5 | 1FAA2C2C9DA8EB8EA264DFE5306A919F |
| 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 | 1.2.2-1 |
| SHA-1 | 0C3DE3E6C5736A083FACFA5E0A282176C2F571CC |
| SHA-256 | 7200B531D744DF59D08B69F84A0B133E5EE2CB8732300E5EA8F72DE0D4788EB5 |
| 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 |
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| Key | Value |
|---|---|
| FileSize | 35418256 |
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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: * 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 | 1.2.2-2 |
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| Key | Value |
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| FileSize | 35914648 |
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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: * 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 | Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com> |
| PackageName | bagel |
| PackageSection | science |
| PackageVersion | 1.2.2-1 |
| SHA-1 | 1442FC30C2A7E8B278F23D74855987544C312D61 |
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| Key | Value |
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| FileSize | 32809832 |
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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: * 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 | 1.2.0-5+b1 |
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|---|---|
| FileSize | 35225780 |
| MD5 | 2B051911ED26C05B8D91F7C053CCB4BB |
| 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 | Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com> |
| PackageName | bagel |
| PackageSection | science |
| PackageVersion | 1.2.2-1ubuntu2 |
| SHA-1 | 2910BE2931DD7ED35BEA849A5A2E661438FFDD9F |
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| Key | Value |
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| FileSize | 35427476 |
| MD5 | 9C85307DC5018906669473ED45CBE92A |
| 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 | 1.2.2-1+b2 |
| SHA-1 | 2EEEA1B4F4DB58047341A4B852B7C34D25E7EFE1 |
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