Parents (Total: 66)

The searched file hash is included in 66 parent files which include package known and seen by metalookup. A sample is included below:

Key	Value
FileSize	24716
MD5	D2EA4CEFE1742A8F84356BB7DDBCB4BE
PackageDescription	Executable to call libchemps2-2 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	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	chemps2
PackageSection	science
PackageVersion	1.8.3-2
SHA-1	03FCB834DA78DDD8A31FEB25B46F023C35BE36D8
SHA-256	8D4DBC67F1D22D705810F91243223C83BCF0BE41029938A4A09886F86673A4D7

Key	Value
FileSize	6600980
MD5	C3D0E9314E038DBA430C370EFAC23EE3
PackageDescription	C++ headers, static library, and symlink for libchemps2-2 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	1.8.3-2
SHA-1	09EDF890ACD44514197C8FDDDE0DE80B507638BE
SHA-256	339E030C75CB7D3310753E4260B917EEA93F531B1C8DB09F83C220D0363C6326

Key	Value
FileSize	23912
MD5	645662A7C196CD5C72DC81E0240CBC21
PackageDescription	Executable to call libchemps2-2 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	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	chemps2
PackageSection	science
PackageVersion	1.8.3-2
SHA-1	09F950FE539966393F08EC552B9D4AC35840E32D
SHA-256	CA5C0A00DF72FB79B0DE9AC2835D4980F1FCF347A9C1A623761DA1D6A553E29D

Key	Value
FileSize	79982
MD5	A35F71B0826FD1D7AA9E9CF31F91AAF2
PackageDescription	Python 2 interface for libchemps2-2 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 2.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	python-chemps2
PackageSection	python
PackageVersion	1.8.3-2
SHA-1	0CBB99BACAA11F2BF0C45978ACDCACA2C0AEBDAB
SHA-256	9EB9D8BCEC8C9CB8907FA9CA2DA46924F16C63CA3532CAABC6DA0631B1738394

Key	Value
FileSize	27124
MD5	D183F743984C21D8E283803915C2AA17
PackageDescription	Executable to call libchemps2-2 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	1.8.3-2
SHA-1	1146D133468C4846A613E0062476063F66145ECF
SHA-256	8B94C28216FB3217160960A45036A51C5271B5AAC2C770BC12BD009203FE8E6F

Key	Value
FileSize	410150
MD5	EE8965CCED5018EDDE8E12FB742CDF0D
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	libchemps2-2
PackageSection	libs
PackageVersion	1.8.3-2
SHA-1	1A21EC9ECE8E7DBD7984CD40E9ECD611676C9983
SHA-256	D1E79FCD6E7E66214413370DE31765BFBB3A0DAE8F9746B32DE333E39EF26798

Key	Value
FileName	12670
FileSize	77360
MD5	00DF805803DD85DE74B871A5375962F5
PackageDescription	Python 2 interface for libchemps2-2 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 2.
PackageMaintainer	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	python-chemps2
PackageSection	python
PackageVersion	1.8.3-2
RDS:package_id	182052
SHA-1	25872CB3F70B7A686E03741364C81D898303D4EC
SHA-256	5A8A623FAA30AC83AAC70D4618F78549B0982BADC4CCF9C271D000979E84BD55
insert-timestamp	1679408380.546544
source	RDS.db

Key	Value
FileSize	66224
MD5	FFBB391394803EAE536CDAE1631CD322
PackageDescription	Python 2 interface for libchemps2-2 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 2.
PackageMaintainer	Debichem Team <debichem-devel@lists.alioth.debian.org>
PackageName	python-chemps2
PackageSection	python
PackageVersion	1.8.3-2
SHA-1	277370DABC8E25E9BA427187A177DBE886DF0AE7
SHA-256	A8C5DEB86807CFC1E66D2133A16E3F0ADAC1F34DC3D0BF04965F2BD6C9170F63

Key	Value
FileSize	77144
MD5	330840ACA0B6C48ACF19EE6416FD1653
PackageDescription	Python 2 interface for libchemps2-2 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 2.
PackageMaintainer	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	python-chemps2
PackageSection	python
PackageVersion	1.8.3-2
SHA-1	2990F244BAC24B897801B03354B7702959BF5548
SHA-256	DEDFF76DEC11BC870BF70FD9EC8987E8ABE14FE7AC9CC896058DC334B8ECCE32

Key	Value
FileSize	6590450
MD5	2A9231CC7B86338E66632971055FC04C
PackageDescription	C++ headers, static library, and symlink for libchemps2-2 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	Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageName	libchemps2-dev
PackageSection	libdevel
PackageVersion	1.8.3-2
SHA-1	300221B4F1E65E3F094C2B21EEE7DE2E0ACEF3A4
SHA-256	80E98CE48DA5A7FE3D34668E988F4D56396995D54419655ABE445445C7274FE4