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	506348
MD5	300575EB7DA7A2AC121F0CE247A88A2B
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	1.8.10-2
SHA-1	AFEA9833A32889282486804CF11FCF0785132459
SHA-256	7B402EA0241F9E9CD102F79558D7C34B631C058739B19ED43C6926281CE20F16

Key	Value
FileSize	503940
MD5	F5CB358DE4BFE561ACD8458A44808719
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	1.8.10-2
SHA-1	FADA0E1464912E5837634759127E804D91ECDAD2
SHA-256	45CF890B0BA379C9E61C35132057951FC0561F5C8D34AAB245D2F268E26EBAC6