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
FileName	12666
FileSize	511720
MD5	1CA0110B6895838810B3DF5D9A714750
PackageDescription	Documentation of the libchemps2-2 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	1.8.3-2
RDS:package_id	182052
SHA-1	850453902FA24FEAF6F4F066335DAFDBA88A4AF9
SHA-256	3D257EF879D0BEAD7852BA8B322D15F62500E598F2E6550C9195032A40B95582
insert-timestamp	1679408380.5494366
source	RDS.db

Key	Value
FileSize	513220
MD5	82D3D4D2533F3601935CD7F8BE5A1B85
PackageDescription	Documentation of the libchemps2-2 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	1.8.3-2
SHA-1	90893842835B158DE8F34B7CF06BF3F30BF04DB7
SHA-256	C275ACC0707727D02922DB42F131D94172D4C1A898B85E367F0DC6C1EA30E7C9