Parents (Total: 63)

The searched file hash is included in 63 parent files which include package known and seen by metalookup. A sample is included below:

Key	Value
FileSize	66860
MD5	D4B1C0577A3EE2989F29BB8C34126E55
PackageDescription	C++ headers, static library, and symlink for libchemps2-3 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. . This package installs the C++ headers, static library, and symlink for libchemps2.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	libchemps2-dev
PackageSection	libdevel
PackageVersion	1.8.9-1+b5
SHA-1	0FA28F681811E5D5D28EFD18C612F87D9A72935E
SHA-256	31A8C90A169620C197ABC18AFBAC5CA3E5A69965866579C3178E79B2FE4C45A7

Key	Value
FileSize	8147212
MD5	734EEAE57EA9BBC935E93C9E24B3F82D
PackageDescription	C++ headers, static library, and symlink for libchemps2-3 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. . This package installs the C++ headers, static library, and symlink for libchemps2.
PackageMaintainer	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	libchemps2-dev
PackageSection	libdevel
PackageVersion	1.8.9-1build1
SHA-1	11060136FA33FA46279F9FEEF00A3CE4C9F56D14
SHA-256	2536F4CA2BF65A6CA9DDE67D22753F909D233D799B99D369ED2D8DF45F7701E0

Key	Value
MD5	7F278CD61650AE286378CADC6861513B
PackageArch	armv7hl
PackageDescription	This package provides debug sources for package CheMPS2. Debug sources are useful when developing applications that use this package or when debugging this package.
PackageMaintainer	Fedora Project
PackageName	CheMPS2-debugsource
PackageRelease	10.fc33
PackageVersion	1.8.9
SHA-1	1CC097F5A1367198E1C9F8FADC07B4A40F9D112F
SHA-256	AD7675C8B7E64408C137DD630E6A8BE90F8B7A56EB7E3E814ED2341FBE75331E

Key	Value
FileSize	66868
MD5	76853A061805686E7E04E0260EADF58A
PackageDescription	C++ headers, static library, and symlink for libchemps2-3 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. . This package installs the C++ headers, static library, and symlink for libchemps2.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	libchemps2-dev
PackageSection	libdevel
PackageVersion	1.8.9-1+b4
SHA-1	2C50A9CA6CC5BC7F76BF1C1B5DD9840496A5384C
SHA-256	0792FC02A5982101E2102C124CD57025CEE2C83A797BB185A21D9170065089CA

Key	Value
FileSize	8081212
MD5	95313257207260D10AAA9D07CE3865DA
PackageDescription	C++ headers, static library, and symlink for libchemps2-3 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. . This package installs the C++ headers, static library, and symlink for libchemps2.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	libchemps2-dev
PackageSection	libdevel
PackageVersion	1.8.9-1+b2
SHA-1	2EA9210DC3F211B81FC8A758835C18943A85C48A
SHA-256	AB17FF6A51FC39DC984C157D538C70859C24A809387575A80A616BAE765ACDB8

Key	Value
MD5	FBC766A0D0C7E43B46AF38536CAD5296
PackageArch	i686
PackageDescription	This package provides debug sources for package CheMPS2. Debug sources are useful when developing applications that use this package or when debugging this package.
PackageMaintainer	Fedora Project
PackageName	CheMPS2-debugsource
PackageRelease	11.fc34
PackageVersion	1.8.9
SHA-1	2FDEE90A77D3AD5FAF0E15E7B37188A2196D325F
SHA-256	E385DFDBA75B6BF16795AD3DFAEF8E1E7D633250A1EDC59A9B8F63318591E26C

Key	Value
MD5	78BB94CBD8DAC2EDBE4A32E7A03E37C0
PackageArch	armv7hl
PackageDescription	This package provides debug sources for package CheMPS2. Debug sources are useful when developing applications that use this package or when debugging this package.
PackageMaintainer	Fedora Project
PackageName	CheMPS2-debugsource
PackageRelease	6.fc32
PackageVersion	1.8.9
SHA-1	3490DE580850BC743F075C512DAAAEB497A0117E
SHA-256	598D9099B10EE6245AFBE81E4B4AD90E11479E3B1F159161B0C8218E1B605946

Key	Value
MD5	0F1130327FC2422AD1F8FBA6CFDF417D
PackageArch	x86_64
PackageDescription	This package provides debug sources for package CheMPS2. Debug sources are useful when developing applications that use this package or when debugging this package.
PackageMaintainer	Fedora Project
PackageName	CheMPS2-debugsource
PackageRelease	10.fc33
PackageVersion	1.8.9
SHA-1	3E6264B8DB7A4732AC3E11A47E14F82D9A2EEE51
SHA-256	0C3594C407FAA1E70D886EBE0D9D3847ED104F24CB78D76C0F486B45DB8C2E65

Key	Value
FileSize	66868
MD5	6C7AB1826D762253C975CEB7ABA33DA1
PackageDescription	C++ headers, static library, and symlink for libchemps2-3 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. . This package installs the C++ headers, static library, and symlink for libchemps2.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	libchemps2-dev
PackageSection	libdevel
PackageVersion	1.8.9-1+b4
SHA-1	40F445959C3990D5D2C22ED2FB5F9F282E3F682D
SHA-256	FA0FFB1E3FB9611558FE680F82DAF851263D27B538A04D42EAA22E3989A787E9

Key	Value
FileSize	8149956
MD5	08322BF640F66BFD604969506876DD87
PackageDescription	C++ headers, static library, and symlink for libchemps2-3 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. . This package installs the C++ headers, static library, and symlink for libchemps2.
PackageMaintainer	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	libchemps2-dev
PackageSection	libdevel
PackageVersion	1.8.9-1build1
SHA-1	496EF52C41836D1614D78AFC792890AA0113F5BE
SHA-256	2B276D70C29BD3EFF8DC8E72F97F941A5C2134EDBC6B320D3E6BFA63584621CE