Parents (Total: 233)

The searched file hash is included in 233 parent files which include package known and seen by metalookup. A sample is included below:

Key	Value
FileSize	81168
MD5	8509C766F2B296EA91D78B0270D52AAF
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+b4
SHA-1	0094903983A766162CCE6A209E77FFD4767D938C
SHA-256	DCEC5613C97982ECD2D128E6988B1323B0C331B64DF884E68B85450AF36B87C0

Key	Value
FileSize	76680
MD5	239900D871AA172FBE1140517F6930E1
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	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	python3-chemps2
PackageSection	python
PackageVersion	1.8.9-1build1
SHA-1	0398EF2724D81BFE4951DB4356635CA38B95B905
SHA-256	29EBC5FEFA2FB992210590FC8E08D4AF9BD246A449F4AA02BAC4D85E2A11D5C2

Key	Value
FileSize	81460
MD5	2579BFD22CB854865D78959C078F16EB
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	041B67387DBC04611F30FDCE340ED39972C395D4
SHA-256	C4F2C3FF4F3A6FD33FDB8F6E702E9CF80ED190479C8F3E9ED5DDD01D672B83B1

Key	Value
FileSize	409700
MD5	25420D74353FF43A84C7B29B8D120C40
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	05A7B383B375E67B252AAB369F62E36D0B74A443
SHA-256	30A7A67B3E62B695DCE94B2DE6377D1E95EAE37228924FD940C06E40A6DBB3FC

Key	Value
FileSize	75260
MD5	01EADA7B36B6F599DD5030969DA9F441
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	06F7EDF2443F9EE9654870E00DF6192677D2D4F0
SHA-256	C8998D3DF393E238978A22EF5A108CA274FDC53C8498F624418F32C802023E65

Key	Value
FileSize	85536
MD5	1A27BB493E1045A583ABD46EF666C5D0
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+b4
SHA-1	070124339F83D888B6032FD577CF76CBF41DD518
SHA-256	5B2A17DEBF617F29F10E14C295CE5ED85010982B6C524F8243E7729A5B6354D2

Key	Value
FileSize	30180
MD5	06DD578966B198E6C70B2DE305DB74F6
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	079BC93A0E8C7634EC3FA16ECACD67C0EE2D59D7
SHA-256	33A900864ACF45BF065E7358AE7D694F0FD5C62E63EF618110AD84DEECCD5FC3

Key	Value
FileSize	66620
MD5	B5DB491CF26522AFD88764F3A9A13A85
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	1.8.10-2
SHA-1	07B3A7556D20F02935BFEB038AD721365CB3F691
SHA-256	C4D0725C3ED474763AEC47AD9ECE317D28626DB78E302322E9E4C6C4563FAE1E

Key	Value
FileSize	508316
MD5	72C6D46CD880AE5E77ED2D2271793452
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	1.8.12-1
SHA-1	07BA2E668319D627EA43AA3FE498006DE2F3518D
SHA-256	E30A548522D1838D704FC807B12BCFEA1B170F36EEE0448D863D93F24A13BAA6

Key	Value
FileSize	94460
MD5	0C678BFFABF5551E51933801010FFD0C
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	090C2E80414720B0516B497504B5E5E343A5ED31
SHA-256	CBEE70FE6A55AE183F13C7EBB678545884513587611F14635E11958E987845FC