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	437480
MD5	F3C6A8C3B0C69629F74C6BC9953993DC
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	1.8.9-1+b2
SHA-1	49A968F32C669DF23F9C596EC51559FEA19738FB
SHA-256	CFF4BF68AEED2F9761F09064EBED98A5D96B1AC0D19AAEBB501C01F9FAFADBFA

Key	Value
FileSize	28116
MD5	91AB0C421072C97063695181AFB85AF5
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	1.8.9-1+b2
SHA-1	172B956DA930C2806205BB5084248C33E68E6884
SHA-256	5797EAD77A3221E8BBF1DDA2D3EB8B9BEBC78674193897FED7C156E0EB74004D

Key	Value
FileSize	8125940
MD5	95ECD8096138D916A05552FFBEADA632
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	AAC12785692DE041E55A54F3E5C907E42EDC953F
SHA-256	9C05D133AB0EA42E8A361D5D97F53338F6C52AA6478CC834815CF4C90C0DD9B3

Key	Value
FileSize	77612
MD5	1A20023B35698446D6E18CED7EB249D2
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	1.8.9-1+b2
SHA-1	A5A92708E46E2FBC7B449F1A61819B268539238C
SHA-256	C577E581DBB9D448D8FE79B4FFCCA54722EE8C6040F169433B0C38D9AA7167FC