Result for 2F9F83E861885CA79AC2CD88907996A1489763DA

Query result

Key	Value
FileSize	28120
MD5	252BAB978F41B0AF3522D7156E1EF5F8
PackageDescription	Executable to call libchemps2-3 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	1.8.10-2
SHA-1	2F9F83E861885CA79AC2CD88907996A1489763DA
SHA-256	FCBADCF833142284DBEBD4AB0429924ECF8E28295702F13E03E267E7DA11F255
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/share/doc/python3-chemps2/copyright
FileSize	1275
MD5	A47032B036057A68F3B569A65362EBBF
SHA-1	1C81511F729C2005137E79F1C79E86A05009A46E
SHA-256	07005F11E5E0B672C53309C56F0770EF1F4EEA00BF459EBE81AB90AFC0FC77B4
SSDEEP	24:gttrcLchJLRULwNkRhELVyROkHAITbVS2yOnAyjnm+:WXVGoyvHq+nxi+
TLSH	T1AE21205E5290C37E554013C6785295CAE326A27374B8D192640DC39F970AB3B23E24E9

Key	Value
FileName	./usr/share/man/man1/chemps2.1.gz
FileSize	3044
MD5	0513E2B658340A35117B9F924A16C91C
SHA-1	170A0191361B02D273CEAF3FA5D6F98CBD485589
SHA-256	DBE900C7A047092BDA85D54821389087275293CF9542C7EEA4F09974A4175187
SSDEEP	48:XTseiG90/UThCIlggsbG+y6LKmL7kqufynr7WTBH+r5ukSdrAx+T8r5EykfHv0G8:jseiG90cTY5PpLKO7kltp+Pc8r5EykfO
TLSH	T128514DF7A51C0224D399621B53D633A07AC0F167FF4156667A07A2473EDE2EB114F709

Key	Value
FileName	./usr/share/doc/python3-chemps2/changelog.gz
FileSize	1494
MD5	FF3A5CC3749799E00FB1980F06CB8661
SHA-1	81F659CA1CFC028B8024279B28F219C577F0E22F
SHA-256	8AC6E7549001BA529087B0950B383186C50F0FB8157BEBF84327764507B9B01E
SSDEEP	24:XfNeiyqD9QpOlUG74BNwO77GNsrooBmg4Q0qSKHbrJwThQ++SIil1lem8OYG0rUZ:XfNeid9QolH74s0GKcoBEErJwFFlezyZ
TLSH	T1CB311C0405AD266918A07D349ACE3EF8F5BE0AD131FC4DE2223B6C5768C4205454DE5E

Key	Value
FileName	./usr/share/doc/python3-chemps2/changelog.Debian.gz
FileSize	2195
MD5	EB417D3AD38745A720FAFC3D287E12FE
SHA-1	C3D06B4D573A63C798F971EB708CF844B75614A7
SHA-256	E4B333ED7DB8C1177FF4B7A0AE01A54CEB8DE91970740A1EB4EA8E896D791E37
SSDEEP	48:XH1xhO5UO1stWMtCbnt/EF9KC4bzJp+BZCz4WhfRQTtti++Xn:33h/fCntcTKtH+DCDTyf+Xn
TLSH	T1F84139098ACAA032DED117BC29E69C5D3A080466F60942DD0BF70E33AA0BCC805D887B

Key	Value
FileName	./usr/bin/chemps2
FileSize	50712
MD5	974C3EDB10121621F981D0F9B34267A3
SHA-1	4C2D08F830A8A519C14FF5A02EC85036D4FAA134
SHA-256	91FE5AC06AA1BA45E710446684226405434C823B9E3A1D55C7D57ECC4015D3F4
SSDEEP	768:ddeRFPefUHDLFAf85em13Jkyny3/E9QvV5buRj9NwtMp2cJtwC6:uRFPI2DRi88m1Z9nyGQCn9
TLSH	T117334BF22D938FBFCCDB4FB4149B0919DA21DCD682F84782742C81548B567AC967EB90