Result for 07BA2E668319D627EA43AA3FE498006DE2F3518D

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Children (55)

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Key Value
FileSize508316
MD572C6D46CD880AE5E77ED2D2271793452
PackageDescriptionDocumentation 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.
PackageMaintainerDebichem Team <debichem-devel@lists.alioth.debian.org>
PackageNamechemps2-doc
PackageSectiondoc
PackageVersion1.8.12-1
SHA-107BA2E668319D627EA43AA3FE498006DE2F3518D
SHA-256E30A548522D1838D704FC807B12BCFEA1B170F36EEE0448D863D93F24A13BAA6
hashlookup:children-total55
hashlookup:trust50

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Children (Total: 55)

The searched file hash includes 55 children files known and seen by metalookup. A sample is included below:

Key Value
FileName./usr/share/doc/libchemps2/html/_sources/sourcecode.rst.txt
FileSize9355
MD54CBBF6023BB6F6AB6BEE2D8042069191
SHA-1018F14B6F96F615CAD89E783BFAFFDFC9D541C64
SHA-256987B2E9630EA45566188607864EC8CF2A177A5E5E7FC803E8535C65619FB673C
SSDEEP192:wJDYHoH919TLtWnf/Wq8ke2/4RJ8pdWbCZZs0C4SKQg6Ags:wJGov9qWqI2AL0WbCZZpCF//s
TLSHT1521296EB7F285FB416A283A5218A50D6E33AC57B42B04054D09E83DE43379F893BF6D5
Key Value
FileName./usr/share/doc/libchemps2/html/_sources/inoutput.rst.txt
FileSize16296
MD5D2DE49D1BBFF30FD69D1FFA47069E424
SHA-10583BAC0DA81ADF9CE62970033A69EEDE067F4F1
SHA-25699FEF1CC70BA33D6021DD1ED5E587DF4E2BB3F7CE31E037C0D291B2FFDB2ED52
SSDEEP384:wJM4wlFU5IwzBOoXGbglTulh8gLfnyojd:wJMMulhFmId
TLSHT1F07274663E202B721E17C1B1618B31C5F769C49B337995ADB68C826C9B32720827FFD1
Key Value
FileName./usr/share/doc/libchemps2/html/method.html
FileSize11135
MD52E933D95FB3485ECA4E126AB454A2109
SHA-107636FB0E6B2CEF27909CFC1420E7DE76E9BCF6F
SHA-2566E2DC175A570912EF11FAC14756321CF7B28FF2E514DEF10593E1AFD4797A5B3
SSDEEP192:XRK3y+jun5OiDyAtcV5Wem9qhqVq7qQqJYYEcYrtRLfZ7VfChTQLTfqn5OgDx:XAXunRWAt5aRhIgDqnlt
TLSHT19132B85267F50127053342DBB7B1974BEEDA8977C3860448B36D1A1D9B82DE8DA0F60F
Key Value
FileName./usr/share/doc/libchemps2/html/_sources/resources.rst.txt
FileSize9984
MD51ED1C24058C3644035A51B5A7B232055
SHA-108518BF994D9877B2572EF93B9C31B03CCABDAF7
SHA-256EE16D6E33500490442D7158B50D6DFB509754C780A68E9F9C51541E7FA1842F1
SSDEEP96:5yNTuFI8Wma1f+p5/Qa3uPkSM6jo5/HMlVvYrRjsZgfMZAjlgkinEtJ40Byl////:wJ2IvJ1cuZM6j8HMlGrRwgMZq2kiEtaX
TLSHT15822C4EB2E6203350E15D3F225CF16D6FB9F882A53756807B48E8108D365B6903BEF91
Key Value
FileName./usr/share/doc/libchemps2/html/_sources/interfaces.rst.txt
FileSize5221
MD5A2BECAD098CFB0F0D0D2DBB4AE1259F8
SHA-10AB4DE951B0CA259048B59D2C6D7E7B2D2A2FDF0
SHA-25680D377F3C1A7B8DA978630949A8DDD06870BB8F6EACC6233127B077FB73B3CB9
SSDEEP96:5yNTuVHsS+rMJRS+OdEnrpX5455Xm+J/9r+obG5+BbzJaW39Z7JmhG:wJ+HsrrkOdEFGX/xYmxJaW3YhG
TLSHT159B1C985308807F187238771215D00FDE239C1BB51E5D09AD07982AF499E7B793EEFA9
Key Value
FileName./usr/share/doc/libchemps2/html/_sources/matrixelements.rst.txt
FileSize8681
MD5ED9B9AF04FE4608D5AAB0DDE57747CA6
SHA-10C582737BD77888EBB791DA0C2962A442D2C798A
SHA-256DE019C6CE9DF2F5606ADCFDD94ABA93897DBCF02B214C498C3E64ECFA843E14F
SSDEEP192:wJ+HsOY6/Q/TrNCn2N3SipuhCzJyNP9SNMd0q0:wJ+HsOY6/Q/TQn2N3ReiJyNPcd
TLSHT1850283D43D4A1A614539C4A3638661E6FB27D6BF8074D067B08C82DBDB3963856EFE80
Key Value
FileName./usr/share/doc/libchemps2/html/_sources/caspt2.rst.txt
FileSize11546
MD5D3E2AAC5E4E5582017A6A3217003BC25
SHA-1134C30193C880CD56A250C4957360AE373670D79
SHA-256F7594084921DBEB48057400EEACB8133FB08C18EC52787F48283254BEB68E778
SSDEEP192:wJUbEsJkeE8gDet7HiHFsgcKsyjyw55DwWZzGHPhkXegXyWG/1gIS0RKqFhy1Z:wJUbXjKDeNiHFs/n8FwH5iu9/pS0VFhW
TLSHT1EC32A73E3EA81A712607036364D723C2BB9CD0E7130EC97575A86520EBA1E5941BBBD7
Key Value
FileName./usr/share/doc/libchemps2/html/_images/single_node_h2o.png
FileSize23985
MD553C7DA32D92D96CF0C8524F83FA8EDE0
SHA-118B7C013D8910DBC4613A901C63BEBE470348901
SHA-25657909AA3C7AE6E642E9ECA1165D6E7845E710A6BED949F069498DE2CBA9DCE8B
SSDEEP384:rnxRRKVJggn4z3Uz6yxsE7SkVdLVCxFY5UL3rI5MVbLY5f42zyJDGnoPng:z/RKVJhnIo6KN79RCUOvI5MVb3msDGQg
TLSHT157B2D12FF1515523842B6F282C74327D4D6DDC16F9C64CB78B2DBE2C5C18F10E61A955
Key Value
FileName./usr/share/doc/chemps2-doc/changelog.Debian.gz
FileSize2347
MD5344BB175CFEA86AE59630D03B6077A54
SHA-11B545AA705838FEAA9FB374B7EC8C8E7279F43C4
SHA-25607F6D7FF7D78377F42553C607A5F341D49AE162543FE4796DCAA19FDB6CDE355
SSDEEP48:XFlh/EgrwzVQC2yFUhr7r2l3KKXMmNAVI7UD+o8G+eKHBsAFXBxgTmI:Vl6grYVb5Fo7rGbrNAEe+S+FBLFXvWB
TLSHT17B413D8FBAF91B9F845D806BC73D043562D3E1D9453B882981D194B1EC307B96E5BE41
Key Value
FileName./usr/share/doc/python3-chemps2/copyright
FileSize1275
MD5A47032B036057A68F3B569A65362EBBF
SHA-11C81511F729C2005137E79F1C79E86A05009A46E
SHA-25607005F11E5E0B672C53309C56F0770EF1F4EEA00BF459EBE81AB90AFC0FC77B4
SSDEEP24:gttrcLchJLRULwNkRhELVyROkHAITbVS2yOnAyjnm+:WXVGoyvHq+nxi+
TLSHT1AE21205E5290C37E554013C6785295CAE326A27374B8D192640DC39F970AB3B23E24E9





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