Parents (Total: 2)

The searched file hash is included in 2 parent files which include package known and seen by metalookup. A sample is included below:

Key	Value
FileSize	510992
MD5	FD198EE4006867EC64E3E2DAB2AE5CAA
PackageDescription	Documentation of the libchemps2-3 package 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 is the common documentation package.
PackageMaintainer	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	chemps2-doc
PackageSection	doc
PackageVersion	1.8.9-1build1
SHA-1	D9996F79E7D420422BC97A7E9F19E8AD7BCBD197
SHA-256	0CE254C7ED36D996D12D175815C17FB40B1633909D26142688B13F4E1A54D370

Key	Value
FileSize	513468
MD5	0D6B0B96DC5D1AAAC1DB3D86B93EB2A1
PackageDescription	Documentation of the libchemps2-3 package 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 is the common documentation package.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	chemps2-doc
PackageSection	doc
PackageVersion	1.8.9-1
SHA-1	27F291A50A341E3AD854E47C4FC5AABDB2E64388
SHA-256	FEBF1AEEC1D19D7001291CB9CDA66D3D68F586453F35167178D428441E3C3FE0