Parents (Total: 4)

The searched file hash is included in 4 parent files which include package known and seen by metalookup. A sample is included below:

Key	Value
FileSize	27912
MD5	C926FF06C75AAFFE52DD1D3EFAB15788
PackageDescription	Executable to call libchemps2-3 from the command line 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 executable which parses Hamiltonians in fcidump format, performs DMRG-SCF and DMRG-CASPT2 calculations as specified by the user.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	chemps2
PackageSection	science
PackageVersion	1.8.12-1+b1
SHA-1	A229B38B001A0B7D561BD5BFAD4353BE43F59EF9
SHA-256	01C3B033A64B9EFE6D1D1E26BF352DEB0CDA7B8F09183F5F47973EDEDB29D4E1

Key	Value
FileSize	74420
MD5	FD6D0EF48606E0A00E9E8685AA1990AC
PackageDescription	Python 3 interface 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 library for Python 3.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	python3-chemps2
PackageSection	python
PackageVersion	1.8.12-1+b1
SHA-1	FE2918C8243CA236CCD98CA3D8661C14F6D6FE23
SHA-256	5D860D0E8EAFC753291D63B3C131A1AF77CA23F824BCF032D18AC3D07D22176D

Key	Value
FileSize	65520
MD5	617562867E46C82FAA9A008AC4FDB817
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	1.8.12-1+b1
SHA-1	1A4127CE6F4F2DC292C40988CF590C89DF7155A6
SHA-256	2D1D202F252596E2FAABC79A95B6F7DC62BCF85BB723E4F7C6CB5BECF1934804

Key	Value
FileSize	528912
MD5	6ABF18B6860B7830374709060654EE13
PackageDescription	Spin-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.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	libchemps2-3
PackageSection	libs
PackageVersion	1.8.12-1+b1
SHA-1	4E60F82D9A944C62F8255D9025AE7073D7A74494
SHA-256	CC0A62DDB7E2D170F613E6F50A036AC213BA6FDCBC662773AC7712AD3B438134