Result for D45B68C34358599B5EC600DC0CFD3EB5F52459EE

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Children (85)

Query result

Key Value
FileSize29772034
MD52D4173F1B10FCE4D8BA3A20DE82F88D4
PackageDescriptionComputational Chemistry Package BAGEL (Brilliantly Advanced General Electronic-structure Library) is a computational chemistry package aimed at large-scale parallel computations. It specializes on highgly accurate methods and includes density-fitting and relativistic effects for most of the methods it implements. . It can compute energies and gradients for the following methods: * Hartree-Fock (HF) * Density-Functional Theory (DFT) * Second-order Moeller-Plesset perturbation theory (MP2) * Complete active space SCF (CASSCF) * Complete active space second order perturbation theory (CASPT2) * Extended multistate CASPT2 (XMS-CASPT2) . Additionally, it can compute energies for the following methods: * Full configuration-interaction (FCI) * Multi-state internally contracted multireference configuration-interaction (ic-MRCI) * N-electron valence-state second order perturbation theory (NEVPT2) * Active-space decomposition (ASD) for dimers and for multiple sites via density matrix renormalization group (ASD-DMRG) . BAGEL does not include a disk interface, so computations need to fit in memory.
PackageMaintainerUbuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
PackageNamebagel
PackageSectionscience
PackageVersion0.0~git20170109-1
SHA-1D45B68C34358599B5EC600DC0CFD3EB5F52459EE
SHA-25636AD46A641B120C4CCEA0F41C45F59236A07862A5FC96FFBDF0418E7FBBDF760
hashlookup:children-total85
hashlookup:trust50

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Children (Total: 85)

The searched file hash includes 85 children files known and seen by metalookup. A sample is included below:

Key Value
FileName./usr/share/doc/bagel/examples/he_tzvpp_second_coulomb.json
FileSize345
MD58409E782301CD58CA704E6EC67C302B6
SHA-101BD0E0014362F61048E70B1ACC1AACF1B858389
SHA-256E3650E6BCE54E82D1D9830FE781E4E88AD09AF735EA1494296CDFCB8059328DA
SSDEEP6:anrE+gig957JxsWvPAMjwCW07C7SEHcIH6qYa8aKg9qF2DqJ2kR/C:GC7DsW587YC2GfYa+F2DqYY6
TLSHT1BAE08C1248A0091AD2D961110198AEAE1847BF2F0ACB784637CF6F789F1DCAA31E569D
Key Value
FileName./usr/share/doc/bagel/examples/hhe_svp_fci2_trip.json
FileSize475
MD53D47D192D40E561FEDDCF3FE33752A7C
SHA-1065AB3261B82794EDA04529502F846C3B73057F0
SHA-256142E8D4E85F429DB98D4D442C1CF5945227F3B6B8F8C299839727E344F9723B8
SSDEEP12:GC7DsWw867Ni2QkjafFrzjaOu8B7HoQP9cHZt:GKDk86Jp9YRnPm5t
TLSHT165F0A0420574490AE2DD60250368BA0E190FFF0B4ADF3D08B3CF5FA61F6D85A30F91A8
Key Value
FileName./usr/share/doc/bagel/examples/he3_svp_rasd-dmrg.json
FileSize1733
MD59BC4A8EEF443A015E98BAA475B09FFC6
SHA-1084738748E02CCB36EE734EB6872AD731DA0EE50
SHA-256692AD9E5631E4B1D971C16F13AC9CB6D6BC306CC3C0160849E5ADE0C35F53054
SSDEEP24:GKDk86TX1Dk86TXrDk86TXzfiLlE1pv78vUzv+pEz/Fe/WDvZlDKM4wSG3tFH:+8QW8Qc8Qja+ciL/jd
TLSHT13331E75744744C19D289966506297A0B160BFF8B0ECB390473DF2F9CAF4D82A31F955D
Key Value
FileName./usr/share/doc/bagel/examples/lif_6-31g_bfgs_coulomb.json
FileSize574
MD5F1170170DCCF9521577BBE8FD78D8995
SHA-108F20CD36BDC93C7CDCF6D7F47B86947BFED0660
SHA-256C967C742755CC58DC0D8608C9E3D747E6F4905428066B25EA8247A0699977082
SSDEEP12:GC7DsWz+67YC2Qj1a1Y1avFbScHEjFKHxFTbccAt:GKD3+6mLpk5oVXAt
TLSHT1CDF06D5269600A08E1CEA4340254BB4F151B7F6B29DA7C0677CF5FB48F1D89E30F665D
Key Value
FileName./usr/share/doc/bagel/examples/hf_svp_sacas_act_opt.json
FileSize460
MD57F0D8B23D8305C28951AEDB6BB8D152A
SHA-10C1474EA14FB73C01DA68193B04029CB68FBABA7
SHA-256DD572FA47893D2D3DE1A61C14926FCAC1C1A01CC35EBDD6C7B62B2E7E551EBC6
SSDEEP6:anrE+gig957JxsWvPwEBtRwCW07C7SEHyH6qYXICkqHcH6qYm8aKg9MaCg9dGDBX:GC7DsWw867YC2zfYYpfYm0Fz1
TLSHT1EAF0A0538A610C04D19E50600559BA0E261BBF2B0ADB3C0937CF6FAC4F1D85D20E465C
Key Value
FileName./usr/share/doc/bagel/examples/h2o_svp_cassecond.json
FileSize449
MD5A93204347308E23F06F4E285BFF9B68B
SHA-10CCF94EF9DD969FF798124E4192900472485333E
SHA-2564567C6D2142B0AC2217920EF1BCC6E09BCBD67DBB388D28F77A796365BB03289
SSDEEP12:GC7DsWw9871dCmUdHx2NQH/zHJpFKHcgok:GKDkCxdtUd2kZ2
TLSHT1D9F0E59098A20E4663CD79614364850E1603EFAB1ADD3D00378B6BFC8F5CCA971F0B58
Key Value
FileName./usr/share/doc/bagel/examples/hf_mix2_dfhf.json
FileSize428
MD57BF17521E86CA505C3C71E2F1535154C
SHA-110B66FB69BF939695765352E2A31BEEA1216B3AD
SHA-2562C2451F27B7803E9071D17A5C2C8A9DB873BBFAFE65CF046E00E86E743E44DE1
SSDEEP6:anrE+gig957JxsWvPwEBtRbWyPcpmP6yazVVELCWYESEHcH6Ikk0WqHyH6IkEK7t:GC7DsWw8NvLP6/ZVi7QRjkv8jkdHf1
TLSHT16EE06D93496A0C8AE289651442547C0D141FFF5B0ADB380873CF5BE94F3D85D21E561C
Key Value
FileName./usr/share/doc/bagel/examples/oh_svp_uhf.json
FileSize367
MD5D926A5475CD102ABBCFE4EEF364EA21B
SHA-115FABCFDBD72B215B2B8FA964A8D0317601D624A
SHA-25666E9EA8755BDCA4AD9B95A11BB952C487053224F5102C0B7242E11E92DCB4B51
SSDEEP6:anrE+gig957JxsWvPwEBtRwCW07C7SEHyHIH6GaVOqHyH6GaPaKg9YT/7Hf1:GC7DsWw867YC2dHa1aq1aH77Hf1
TLSHT1B3E0DF5305620909D28DA4100259B90F091FBF9B09CB3C0873CF5FA84F2D85D31E5648
Key Value
FileName./usr/share/doc/bagel/examples/hc_svp_rohf.json
FileSize374
MD57C6A0AD0E28706F07531E260AA79443F
SHA-1186450E48D758138D24A3FE3235789E51ACC0912
SHA-2568648A6EBA2EBB72894956F6DC89E5820A6328BA92B6F67BB98B44409E73521A8
SSDEEP6:anrE+gig957JxsWvPwEBtRwCWYESEH+HIH6qYYwCkqHyH688aKg9GbP/7Hf1:GC7DsWw867QRHafYvbDI7Hf1
TLSHT17CE04F934472094AE28965510359B94E095FBF5F0ED73C0873CF6FE98F2D89E21E5618
Key Value
FileName./usr/share/doc/bagel/examples/hhe_svp_fci_hz_trip.json
FileSize503
MD51577EC54948BF853BEE9107A15B75539
SHA-11F5B681FAF80AC92B72B289B38A358398F30851B
SHA-25608D520B82A79AA60DA79D6867DB5F416FC56A6B748B70D36DB636398501E53A0
SSDEEP12:GC7DsWw867Ni2QkjafFrzjaOu8B7HzHVQP9cHZt:GKDk86Jp9YRSPm5t
TLSHT177F0825205644905E2DD716503647A0E190FBF1B4ADB3D08B3CF6FA65F6EC5A30F9158





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