Parents (Total: 16)

The searched file hash is included in 16 parent files which include package known and seen by metalookup. A sample is included below:

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
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	69808
MD5	197EFA76AE45C4216BB64A5AC2E5895C
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	3E7A758F6F52D0C38B5E932BBD09F6EF4BE3165E
SHA-256	2BCB6AFF3C28290C63C5F6642B8920757413A1E3628DD42472800247C081C8EB

Key	Value
FileSize	93216
MD5	6E70C219F9B2F6757545ACF6156722B3
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	46F5DFA9D8A2C5DD1D4AE3114848A8403C98530D
SHA-256	6079B5C5AB9DBC71202B747068121C9BD5DCCD81F6232BBDC6194527769EDDA7

Key	Value
FileSize	65920
MD5	1D866E5276C175970F7E900583B3F274
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	7F1A62A69DE0726E969E11DB3E523C89DC1E2D6C
SHA-256	9E10904B5D49E91DED0759564AD2FA2DCAA9AB15020C83B2E8568A68BA474757

Key	Value
FileSize	80220
MD5	6DDDEAD4B1EEC0993630EC9E103CD695
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	92853816613EFB3BC39E72AB3102EE9C76CCD209
SHA-256	F4B4EDB664DFC54F4F4F4FE387CCCC5A16CBBF6020A6DA66B233EF61289AEA25

Key	Value
FileSize	95976
MD5	C00AACA3A5E99895683364B8C1F13B0A
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	B47B80BF00F36202291885F11273132DF87FCB0B
SHA-256	9B4CF29BC260056D30E1A57C844046F93B56A376F12AE1DBB2411FBF38FB2233

Key	Value
FileSize	68604
MD5	6EE5ADDE620018F51E2A4B469798AF05
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	C43B39C6D32E848108F573B0C40A38F5570E062F
SHA-256	DAC45F8B637CF88E1DBB1E0E14BA2A77AF9E8FD5D41614FB0CE9C1AFFFADA284