Result for A9C5753E0D58F3FF1E0321D29BB83D942FF8646C

Query result

Key Value
FileName./usr/share/doc/libchemps2-3/FILES.md.gz
FileSize5460
MD50DC802981ECF4FF025807CB388338303
RDS:package_id182052
SHA-1A9C5753E0D58F3FF1E0321D29BB83D942FF8646C
SHA-2561260E319AC065E50E73F68F22018FF29115006B08C148060014DCA9179E38BB9
SSDEEP96:/k5FJy8XODnhNUGMO9azFtsoePNbpboos5iRvwiqB4XR+zmHEkH56mLV5+eJvlWm:/kDJyoQwGZ9awvNuoVwFjzmkkvNJYJA
TLSHT14BB18E424C2F42E68E525231E06DC95E6D5EC9EF26050900AA05D9FF17FA09D3768EB5
insert-timestamp1679425104.1517975
sourceRDS.db
hashlookup:parent-total85
hashlookup:trust100

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Parents (Total: 85)

The searched file hash is included in 85 parent files which include package known and seen by metalookup. A sample is included below:

Key Value
FileSize409700
MD525420D74353FF43A84C7B29B8D120C40
PackageDescriptionSpin-adapted DMRG for ab initio quantum chemistry chemps2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This wavefunction method allows one to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI), and allows one to extract the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM) of the active space. . For general active spaces up to 40 electrons in 40 orbitals can be handled with DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals. The 2-RDM of these active spaces can also be easily extracted, while the 3- and 4-RDM are limited to about 28 orbitals. . When the active space size becomes prohibitively expensive for FCI, DMRG can be used to replace the FCI solver in the complete active space self consistent field (CASSCF) method and the corresponding complete active space second order perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required, and for DMRG-CASPT2 the active space 4-RDM.
PackageMaintainerDebichem Team <debichem-devel@lists.alioth.debian.org>
PackageNamelibchemps2-3
PackageSectionlibs
PackageVersion1.8.12-1+b1
SHA-105A7B383B375E67B252AAB369F62E36D0B74A443
SHA-25630A7A67B3E62B695DCE94B2DE6377D1E95EAE37228924FD940C06E40A6DBB3FC
Key Value
FileSize400508
MD5EE1C84C2E84E2BF4B73FB8D2389355A1
PackageDescriptionSpin-adapted DMRG for ab initio quantum chemistry chemps2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This wavefunction method allows one to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI), and allows one to extract the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM) of the active space. . For general active spaces up to 40 electrons in 40 orbitals can be handled with DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals. The 2-RDM of these active spaces can also be easily extracted, while the 3- and 4-RDM are limited to about 28 orbitals. . When the active space size becomes prohibitively expensive for FCI, DMRG can be used to replace the FCI solver in the complete active space self consistent field (CASSCF) method and the corresponding complete active space second order perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required, and for DMRG-CASPT2 the active space 4-RDM.
PackageMaintainerDebichem Team <debichem-devel@lists.alioth.debian.org>
PackageNamelibchemps2-3
PackageSectionlibs
PackageVersion1.8.9-1+b4
SHA-10B780D4E64C2A47A7DAA73201793837C7851AB65
SHA-2562AE1E61460BD548AC12FDAE24F59D0C168D25B8CB7465A6ECD49DF1C574CB42F
Key Value
FileSize474248
MD54FD6EC2714952E75DA5947B927E169B0
PackageDescriptionSpin-adapted DMRG for ab initio quantum chemistry chemps2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This wavefunction method allows one to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI), and allows one to extract the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM) of the active space. . For general active spaces up to 40 electrons in 40 orbitals can be handled with DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals. The 2-RDM of these active spaces can also be easily extracted, while the 3- and 4-RDM are limited to about 28 orbitals. . When the active space size becomes prohibitively expensive for FCI, DMRG can be used to replace the FCI solver in the complete active space self consistent field (CASSCF) method and the corresponding complete active space second order perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required, and for DMRG-CASPT2 the active space 4-RDM.
PackageMaintainerDebichem Team <debichem-devel@lists.alioth.debian.org>
PackageNamelibchemps2-3
PackageSectionlibs
PackageVersion1.8.9-1+b3
SHA-10F8DAA14DCE56DEB890B8D968721A5369063F95D
SHA-256D38B7C1CB3B7C9570C04E1B4818D91C9F85C929B4923AD947B237F0535A8A69F
Key Value
FileSize430860
MD53E10038C187DB7EF5D0941AF55F77F76
PackageDescriptionSpin-adapted DMRG for ab initio quantum chemistry chemps2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This wavefunction method allows one to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI), and allows one to extract the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM) of the active space. . For general active spaces up to 40 electrons in 40 orbitals can be handled with DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals. The 2-RDM of these active spaces can also be easily extracted, while the 3- and 4-RDM are limited to about 28 orbitals. . When the active space size becomes prohibitively expensive for FCI, DMRG can be used to replace the FCI solver in the complete active space self consistent field (CASSCF) method and the corresponding complete active space second order perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required, and for DMRG-CASPT2 the active space 4-RDM.
PackageMaintainerDebichem Team <debichem-devel@lists.alioth.debian.org>
PackageNamelibchemps2-3
PackageSectionlibs
PackageVersion1.8.9-1+b2
SHA-113002FAD3880DDA881A4F698A9EE4254DB0C8054
SHA-25620A7944AB2443F02C232D3DA4F45217C55BE8253B39B781598DA2D9BAD4B9D3E
Key Value
FileSize388684
MD5986BE12AA1BFC6E2A8D5965746ECC7CB
PackageDescriptionSpin-adapted DMRG for ab initio quantum chemistry chemps2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This wavefunction method allows one to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI), and allows one to extract the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM) of the active space. . For general active spaces up to 40 electrons in 40 orbitals can be handled with DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals. The 2-RDM of these active spaces can also be easily extracted, while the 3- and 4-RDM are limited to about 28 orbitals. . When the active space size becomes prohibitively expensive for FCI, DMRG can be used to replace the FCI solver in the complete active space self consistent field (CASSCF) method and the corresponding complete active space second order perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required, and for DMRG-CASPT2 the active space 4-RDM.
PackageMaintainerUbuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageNamelibchemps2-3
PackageSectionlibs
PackageVersion1.8.9-1build1
SHA-119F2D4DC337B9F616A125294E7B26F66ACAA3FF0
SHA-25669C920033AD1624E565BEA971E04F262734CB628A30B32FCBF32CD738536326B
Key Value
FileSize410150
MD5EE8965CCED5018EDDE8E12FB742CDF0D
PackageDescriptionSpin-adapted DMRG for ab initio quantum chemistry chemps2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This wavefunction method allows one to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI), and allows one to extract the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM) of the active space. . For general active spaces up to 40 electrons in 40 orbitals can be handled with DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals. The 2-RDM of these active spaces can also be easily extracted, while the 3- and 4-RDM are limited to about 28 orbitals. . When the active space size becomes prohibitively expensive for FCI, DMRG can be used to replace the FCI solver in the complete active space self consistent field (CASSCF) method and the corresponding complete active space second order perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required, and for DMRG-CASPT2 the active space 4-RDM.
PackageMaintainerDebichem Team <debichem-devel@lists.alioth.debian.org>
PackageNamelibchemps2-2
PackageSectionlibs
PackageVersion1.8.3-2
SHA-11A21EC9ECE8E7DBD7984CD40E9ECD611676C9983
SHA-256D1E79FCD6E7E66214413370DE31765BFBB3A0DAE8F9746B32DE333E39EF26798
Key Value
FileSize502984
MD539857E97D615AEB61B6B9D134434725A
PackageDescriptionSpin-adapted DMRG for ab initio quantum chemistry chemps2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This wavefunction method allows one to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI), and allows one to extract the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM) of the active space. . For general active spaces up to 40 electrons in 40 orbitals can be handled with DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals. The 2-RDM of these active spaces can also be easily extracted, while the 3- and 4-RDM are limited to about 28 orbitals. . When the active space size becomes prohibitively expensive for FCI, DMRG can be used to replace the FCI solver in the complete active space self consistent field (CASSCF) method and the corresponding complete active space second order perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required, and for DMRG-CASPT2 the active space 4-RDM.
PackageMaintainerUbuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageNamelibchemps2-2
PackageSectionlibs
PackageVersion1.8-2
SHA-11A5691D56D2725B2CE93D9E3EE19EBD0AE90D572
SHA-256CA6205E59DB14787C5D71749F3D06C2D1522A5190585207D8D34DE5F73C779C8
Key Value
FileSize419516
MD584B4145EEB78CA1E00D174C6896881C6
PackageDescriptionSpin-adapted DMRG for ab initio quantum chemistry chemps2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This wavefunction method allows one to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI), and allows one to extract the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM) of the active space. . For general active spaces up to 40 electrons in 40 orbitals can be handled with DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals. The 2-RDM of these active spaces can also be easily extracted, while the 3- and 4-RDM are limited to about 28 orbitals. . When the active space size becomes prohibitively expensive for FCI, DMRG can be used to replace the FCI solver in the complete active space self consistent field (CASSCF) method and the corresponding complete active space second order perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required, and for DMRG-CASPT2 the active space 4-RDM.
PackageMaintainerUbuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageNamelibchemps2-2
PackageSectionlibs
PackageVersion1.8-2
SHA-11AF51F5C5F248E5DF99E1497168344DC483D33C9
SHA-2562E40F064BD6C0F05F55AFCF751780A02096B8A37928C28A037AE030B0C8669EB
Key Value
FileSize503248
MD585B02525E8DC8004583683688E7E06AC
PackageDescriptionSpin-adapted DMRG for ab initio quantum chemistry chemps2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This wavefunction method allows one to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI), and allows one to extract the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM) of the active space. . For general active spaces up to 40 electrons in 40 orbitals can be handled with DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals. The 2-RDM of these active spaces can also be easily extracted, while the 3- and 4-RDM are limited to about 28 orbitals. . When the active space size becomes prohibitively expensive for FCI, DMRG can be used to replace the FCI solver in the complete active space self consistent field (CASSCF) method and the corresponding complete active space second order perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required, and for DMRG-CASPT2 the active space 4-RDM.
PackageMaintainerDebichem Team <debichem-devel@lists.alioth.debian.org>
PackageNamelibchemps2-3
PackageSectionlibs
PackageVersion1.8.9-1+b4
SHA-1216961C61B5223FA66703676257DD43EFCF86860
SHA-256F09C399B6AE8C32EDA318177A0A9341ED79BF36554B0B88BB5547BD4366603C4
Key Value
FileSize475676
MD5C222C7BD89C76450C00A0EFBCF67747E
PackageDescriptionSpin-adapted DMRG for ab initio quantum chemistry chemps2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This wavefunction method allows one to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI), and allows one to extract the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM) of the active space. . For general active spaces up to 40 electrons in 40 orbitals can be handled with DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals. The 2-RDM of these active spaces can also be easily extracted, while the 3- and 4-RDM are limited to about 28 orbitals. . When the active space size becomes prohibitively expensive for FCI, DMRG can be used to replace the FCI solver in the complete active space self consistent field (CASSCF) method and the corresponding complete active space second order perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required, and for DMRG-CASPT2 the active space 4-RDM.
PackageMaintainerUbuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageNamelibchemps2-2
PackageSectionlibs
PackageVersion1.8-2
SHA-1243BA963D4B7A8D2F964C48961C6BE038B0E9A10
SHA-2567FC19929F4A8F73BA67DFA95146A845C76F08A54117E98917CC87F7BE63839CC