| Key | Value |
|---|---|
| FileSize | 35418256 |
| MD5 | 0EFF2D39883C1F3EC541A119396C28B7 |
| PackageDescription | Computational 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: * Configuration-interaction singles (CIS) * 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 is able to optimize stationary geometries and conical intersections and to compute vibrational frequencies. . BAGEL does not include a disk interface, so computations need to fit in memory. |
| PackageMaintainer | Debichem Team <debichem-devel@lists.alioth.debian.org> |
| PackageName | bagel |
| PackageSection | science |
| PackageVersion | 1.2.2-2 |
| SHA-1 | 10414B4E7F27455486064B70837998C16D2CD88F |
| SHA-256 | E43673A8EF8D2E0DC3199C8822F73A791FC85E6C68D728C359C16652EE769C45 |
| hashlookup:children-total | 236 |
| hashlookup:trust | 50 |
The searched file hash includes 236 children files known and seen by metalookup. A sample is included below:
| Key | Value |
|---|---|
| FileName | ./usr/share/doc/bagel/html/asd/asd_orbopt.html |
| FileSize | 11393 |
| MD5 | 4E076E720F818258E467D0972900BCC9 |
| SHA-1 | 0098EF53393C5B3A7F731D7A6E7B508B0A188435 |
| SHA-256 | AD49434C55DECEC19D2DAAAE9DEF7154EE529BA586F9A1C240A74E6B15C82C42 |
| SSDEEP | 96:+JmbDQgQg80+B28X2sCuGyXJ5hLy7DjyJFskO/DmbKOcDDSfs+jltW+WoReHkJr8:GQsg5N+92s7nONXANlt/TeHirYx |
| TLSH | T17432323248E11877094382D6ABB16B3E70D6C66FF5071948B6FC43AD9782EC1DA37B19 |
| Key | Value |
|---|---|
| CRC32 | 2994D00B |
| FileName | ./usr/share/doc/subuser/html/_static/basic.css |
| FileSize | 10716 |
| MD5 | 15D1E868D422EE4310EA0F7C9673E511 |
| OpSystemCode | 362 |
| ProductCode | 202888 |
| RDS:package_id | 263918 |
| SHA-1 | 0301E1C6EB69EFC045769357C0CE71F113BD0905 |
| SHA-256 | B61FC4383784CA3FF8589A1BB48D19D06FDDC78D6120CBC9AD31F275F62F4CCE |
| SHA-512 | A8271A032D4B3A072799C09225AF1CE092FF548866E82654608FB6D1B4DFF7611B1EFAF79952DE5352AFA2E6DB7EDF29855574584DE9736439A6AFB32D0736F5 |
| SSDEEP | 192:MfhSd4okIES4yJk+KdD4FA1jraTQtZvErKR1jWRZ4Enx+ociFaao2wBWApJEtULe:rd4okIES4yJk+ED4FAZrcQtZvErWWZ4o |
| SpecialCode | |
| TLSH | T1412251155EF31C22E98AC667BAFDD661F25D00530E4EC87D7E582358CF4579881AEB0C |
| db | nsrl_modern_rds |
| insert-timestamp | 1659221326.3719895 |
| mimetype | text/plain |
| source | snap:frGDfj3qOH3kiCeCe7L0ImjFLxK6uBtw_4 |
| tar:gname | bin |
| tar:uname | root |
| Key | Value |
|---|---|
| CRC32 | 539E4F4A |
| FileName | ./usr/share/doc/pgloader/html/_static/doctools.js |
| FileSize | 9224 |
| MD5 | 943DDDBDAEEA66CED528C36F602F933F |
| OpSystemCode | 362 |
| ProductCode | 202888 |
| RDS:package_id | 263811 |
| SHA-1 | 0398899F15362D8E30539B302D13F005F0CE1B0D |
| SHA-256 | BA5080DD83BFBC09C8440ECC3E163B7352073F7428A92FACB9DFCD04BA29188B |
| SSDEEP | 192:7A+pDEMgmTeH9hnnMfw/LJ2zSZnaipQl3RyoNz1grX8YRil6NzjBQ/atkAl88TyE:kseHr/LtI7gNPBs4jB |
| SpecialCode | |
| TLSH | T13612629CBCF7216696733576A7BF9148767A005B3018E980789C46901FA0E7813BEDEC |
| db | nsrl_modern_rds |
| insert-timestamp | 1654960963.6200848 |
| source | modern.db |
| tar:gname | bin |
| tar:uname | root |
| Key | Value |
|---|---|
| FileName | ./usr/share/bagel/ecp46mdf.json |
| FileSize | 2621 |
| MD5 | A19DF7FD446C3A8826BAAFCB04780C3B |
| RDS:package_id | 182052 |
| SHA-1 | 04D6011809E0A4D0D8B7AAD3328F0070AC01009F |
| SHA-256 | 7653DB23A6680699D3C73882ABB15D2A9F48CE9A2C1D58647EB61212A709C972 |
| SSDEEP | 48:WGWfIW9W/YRW9WRW9FWYk6W9GW9DW9Umrgszs4o+tVdNKIPo+ReFk0ZKv:2IVGZtEUgz9oAV7KUobFk0ZKv |
| TLSH | T17F51B514CADA0C00D043E759415A7EC514E7BF2B98DABC1EBA5F060D9F0E35D92AB6E8 |
| insert-timestamp | 1679422925.6217349 |
| source | RDS.db |
| Key | Value |
|---|---|
| FileName | ./usr/share/doc/bagel/examples/hbr_ecp_sohf.json |
| FileSize | 383 |
| MD5 | C0D6A47159AEA4E29B66F260BE16F7D6 |
| SHA-1 | 07422FC1DD3088597F513ADC96E6489E94C210AC |
| SHA-256 | 037729A9FEE2340996895D74887AC20700D8FE59878966D5DFBF0C8493EB27A4 |
| SSDEEP | 6:anrE+gig957HIhEMjwCWlvFySEHgH6ZdOqHoH6ZV9a2aKg9f2Hf1:GC7oh987PXLwUwV82Hf1 |
| TLSH | T158E04F9390640C65E1A969101255BC5E184FBF4B0DCB2D0133CF9B988F2D85D21E5719 |
| Key | Value |
|---|---|
| FileName | ./usr/share/doc/bagel/examples/hc_svp_rohf_opt.json |
| FileSize | 403 |
| MD5 | C10FF4EB9EB9BDAC41B9C5797194FBB0 |
| SHA-1 | 075BDDAEC89B6BBFE21C64CC1BDFA135DEAB1126 |
| SHA-256 | 1E4517DD1B9E0E73BB289DFD0F950ADC8A05B6BD2FFFAE06DC4CE7505AE3E4FF |
| SSDEEP | 6:anrE+gig957HwEBtRwCW07C7SEH+HCH6GabOqHQH6GaPaKg9MaCg9GbJ/rHaKt:GC7Q867YC2RHU1am1a1rH/ |
| TLSH | T170E0D89345A50C05D28DA0100699BD0E264BBF5F09C73C08B3CF4BE80F1D89C31E5158 |
| Key | Value |
|---|---|
| FileName | ./usr/share/doc/bagel/html/asd/asd_dmrg.html |
| FileSize | 23380 |
| MD5 | 26B04EA65000C869387B845D4A71EB23 |
| SHA-1 | 09398B187014373FACD80C205B9B1A8B057319E5 |
| SHA-256 | 360BAE38C3F330DDCA5D7A641E54997DD3F691EBA6A0FCD30D9CE4A0202E52F6 |
| SSDEEP | 192:ZQcatv6gJdrQAY6sGOaQx03AOGAY6sGOaQx0kAOxLAY6sGOaQx0FAOAAkqxOD6YO:ZcHdUru8rNjLrMCu+JbX0CbJtZ46/rCx |
| TLSH | T1D2A235E099F6D233557BE0D326AA1F3A70F2561DE88A064473FC93B843D8E547817E29 |
| Key | Value |
|---|---|
| FileName | ./usr/share/doc/bagel/examples/hf_new_dfhf.json |
| FileSize | 444 |
| MD5 | 9161BB6E9A0460EF79765AE524E0A9DC |
| SHA-1 | 0979A7259A838B6AE43FC38D998069822EC5928F |
| SHA-256 | 75158A69C09D8B2926EF1D3FDA9DC36917BDFBBF6A884D8A4DCBC3F2BA684F10 |
| SSDEEP | 6:anrE+gig957HwEBtRwCWYESEHcH6Ikk0WqHyH6IkEK7Y9eHPvq95ByPt3v9eH3:GC7Q867QRjkv8jkhHX8KaH3 |
| TLSH | T1C3F0E557052A584EE39C640056903D0D150FFF9A0BCB2C0577CF9BA90F6DC4921D5625 |
| Key | Value |
|---|---|
| CRC32 | FF3B9A9A |
| FileName | ./usr/share/doc/texlive-doc/latex/sdaps/html/_static/underscore.js |
| FileSize | 12140 |
| KnownMalicious | malshare.com |
| MD5 | B538B8A3ED2C5519B19409EACE25C38B |
| OpSystemCode | 362 |
| ProductCode | 239751 |
| RDS:package_id | 239751 |
| SHA-1 | 0A15952061F6FB7A5493281F6FF8EB916A417E2F |
| SHA-256 | 42D8FAD13BC28FC726775196EC9AB953FEBF9BDE175C5845128361C953FA17F4 |
| SHA-512 | E42E14773EE8FDAE4125606BA29FDE3D12AFB31B5284871A5D024AB0E63269D3AA0B067A99B30537738E6DBE22D1358B6736DB4DEF0BE1C85AFF1C0A9EA57B2E |
| SSDEEP | 192:JoW1t1zUHrtHViI2EnA8ogDeBDPa2Xkk6WB29ZOKYdpGV+xUhxLlmOZ9Ac7jskxS:J71KrtHIjEnAVBXkVptcwwUh9qkxS |
| SpecialCode | |
| TLSH | T1AF42CAC871E6B0A6C3667978503F440BF23AADA2F98C9D58D189E6C17E74859C43BF0D |
| db | nsrl_android |
| insert-timestamp | 1751747376.2907934 |
| mimetype | text/plain |
| source | RDS_2025.03.1_android.db |
| tar:gname | root |
| tar:uname | root |
| Key | Value |
|---|---|
| FileName | ./usr/share/doc/bagel/html/smith/mrci.html |
| FileSize | 22138 |
| MD5 | 06191597E87C232F420D6375D8C36FA5 |
| SHA-1 | 0A9EF6FAFFC1D6D4C2512FDA984B052E69217095 |
| SHA-256 | 44A2E758496B0A68499D520EE4A0613739286D08F66EC4B89628A43B8E34BD46 |
| SSDEEP | 192:qQ8vtM+sjp08PAL+Ww7wIzOTdrQAY6sGhqji5wMJji5wwHAzKaAgyqu2SPn5CU7Y:qIlzIL+mTdU12S4pUk/Oal |
| TLSH | T189A277E09AF69533463BE1D352EA6F3B70E6452ED4960144B3FCA3B847D8D40B817E29 |