Result for 1146D133468C4846A613E0062476063F66145ECF

Query result

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
hashlookup:children-total	5
hashlookup:trust	50

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Children (Total: 5)

The searched file hash includes 5 children files known and seen by metalookup. A sample is included below:

Key	Value
FileName	./usr/bin/chemps2
FileSize	68816
MD5	18C2EB68C2E29D975B452E718A607916
SHA-1	30D07CC57675958FB960A6183B40DF1C21B0809C
SHA-256	B4B92CDC585C2BFF069433D2AD3200E9F20740BC4DE7F8A705E4BF6EE8A25DEF
SSDEEP	768:xbfFsdZ+7ja2H9mqFQPCOREJA4wqY9d6fwqpsmAY+NES5buRM9NwtMurd3OI5v:xbFsdZ+7rUqF/ORQY9dups5nxI5v
TLSH	T17863F89A5E2187B5E8B63F31E14F0E2B932268357BEA7C49736ECF641B53F400A25531

Key	Value
FileName	chemps2.1.gz
FileSize	2939
MD5	415F6EB00608BB81A8C1361A2D9319AF
RDS:package_id	182052
SHA-1	05B295A98A6CB775EF5F9717A7E863FBC7791B98
SHA-256	7620C0AF7D22A13F059BF32A36CAA9635C31FE094601C3DC8CC07401BD3F7B8B
SSDEEP	48:XTMsW6y7NIC7YYqbEiYfIbPBLCrjYak4zT++8jGCnF5X3ftLEtBumq0I7+sIyEdO:26oNIeBqAikaVCrjhH++GB31LEjuv0ID
TLSH	T1F3515C251F705583663212E2D9C31607838DC4437607A4E2C7E6A356F2BCC2762CE264
insert-timestamp	1679424396.9629512
source	RDS.db

Key	Value
FileName	./usr/share/doc/python-chemps2/changelog.gz
FileSize	1312
MD5	E15B92357A544E5E523CC449CF05CCF3
SHA-1	31F46B931691F74EE8B366CB3DC3AC45730B559A
SHA-256	C90106B0405F5DCED198DDAD11CE785D63B2AD26D2439C257A777EC41E749B86
SSDEEP	24:XxfF0zQ3CQje9460QDoI5peVb61T0A8RGeMpU64N7GpSkECJEKvOqWbK:Xx8Q33j4beVKT039Mq64ulJ7Oq7
TLSH	T14E21F8830E4C8044C40F57D32E6275EE6C961CACEBB1EAD4417198D8918D6376E42C31

Key	Value
FileName	copyright
FileSize	1274
MD5	7A923B8BF0790BE42FE4EE20BAF9403E
RDS:package_id	182052
SHA-1	ED8CB4E8C8CCD0F77973255CC57CF46774D87082
SHA-256	026F31914237AFD756A1B06165FC45B284C009A53F7F449401DBFEB9C2960D8E
SSDEEP	24:g0trcLchuELRhELwNkRhELVyROkHAITbVS2yOnAyjnm+:DXu2hGoyvHq+nxi+
TLSH	T15221205D5290C37E554013C27C5295CAE326A27374B8D092640DC39E970AB3B23E24E9
insert-timestamp	1679425104.1545136
source	RDS.db

Key	Value
FileName	./usr/share/doc/python-chemps2/changelog.Debian.gz
FileSize	1172
MD5	F7C7DB591623CE568AFFD8FA3C0FADE2
SHA-1	1ABF37C4EBBB670645BC289492F333489B703B2F
SHA-256	9281ACC0FF567408723FD5607AFAA9B9BE535FFB8C2FC9BE3B89B6E6D998DD34
SSDEEP	24:XK1iFVMIIc5HfxEEp0glD5RfDlZP71GnhQlvtR9IB:XLsKfHp0Cb37QnhQlvRY
TLSH	T18E210A02F21908C5DB3DD234B935D7AED4670B1F71F6A6865D72080388145283B7459C