Result for 29DFB486F59D035ED2A54C294AA794441475B77F

Query result

Key Value
FileSize21890
MD59D3565530D2A42B58293D533668C1FBD
PackageDescriptionExecutable 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.
PackageMaintainerUbuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageNamechemps2
PackageSectionscience
PackageVersion1.8-2
SHA-129DFB486F59D035ED2A54C294AA794441475B77F
SHA-2563A181825DE05C86761762711E2050E1D7AA5C9C8CA747D1EE5091DFE7B174AE0
hashlookup:children-total3
hashlookup:trust50

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Children (Total: 3)

The searched file hash includes 3 children files known and seen by metalookup. A sample is included below:

Key Value
FileName./usr/share/man/man1/chemps2.1.gz
FileSize2870
MD59BADD61CCAA06BC25F5CF0DA9098D7B9
SHA-18C8BF41F41CF406B1D800D34BFB894F8FD43B0B0
SHA-2562440DB6FB86DB984A6005BADD677A30ED32D085A162F10C6514580E4B7543D35
SSDEEP48:XgS8RUYFysUibSjBy7/MBeUDwajEy6M3zZ2ABakVVQbf9JVy4YFGCxz3oCo5AI5:wDJlHbSM7/MBeUMaJBxVVQjyT3or5l5
TLSHT11D512B456A7CB302D7859F253C5CDD62539C08D8D6BC17A35CE9C00E2A611F17779296
Key Value
FileName./usr/bin/chemps2
FileSize52168
MD52CBBBFE7581160FDB3C7A33FB1473893
SHA-1F31786C910B4195B8B06575CA9046B23EBDD1F65
SHA-256AD8BD146D37CE8A897EBB925BD5AA8C68B3A5C44199AC937629F72A70D702EA1
SSDEEP768:9sRVAeNjgWNEwBsG6UDce8wQMrnNbWg6uxm1r5buRx9NwtMkt:9sRVldgWNEm6wCwQMJp6uhnC
TLSHT19C33F607BE896FB2DCCB4B7A694F1352F597E8F8523AC8B3362C428C5358B5A547D180
Key Value
FileName./usr/share/doc/python-chemps2/copyright
FileSize1292
MD5B1B9D31A73F20335392F4D524BEAAA8A
SHA-115E1395D41961B7F484DE7CA284B841CB986B1D1
SHA-256BFAE04B1D41E1D5D07DFE0D0CA6DFBBB6F7AA052E9D208206E9CFE9E50972CEF
SSDEEP24:g0trcLcMIhuELRhELwNkRhELVyROkHAITbVS2yOnAyjnm+:D9u2hGoyvHq+nxi+
TLSHT114210E5D5294C27E554013C2BD9295CAE32AA27374B8D092644DC39AD60AA3A23E24E9