Chemical MIME subtype: ab initio NMR This document contains a definition of a file format for standardized exchange and storage of ab initio calculated NMR data. # + + + + + + special feature: see record type PERM + + + + + + # Suggested by: A. Dransfeld (dransfld@ccc.uni-erlangen.de) on: 21th May 1995 Ver: 0.9 augmented: 6th Nov 1995 0.9a augmented: 1996-02-17 0.9b augmented: 1996-02-25 0.9c refined: 1996-10-06 0.9d refined: 1996-07-29 0.9e on: 28th Mar 1997 Ver: 1.0 # This memo provides information for the Internet community. # # This memo does not specify an Internet standard of any kind. # # Distribution of this memo is unlimited. # # -- SHARC is the acronym of "ab initio nmr SHared ARCive -- # Extension: .sharc (Extension under DOS: .sha) Format: # Each line in the SHARC file is self-identifying. The first 6 # # columns of every line contain the record ID, left-justified. # # Expressions in capital letters are record ID's specifying the # # record type. Record types are outlined in the next paragraph # # The terms (words in small letters) in the record type # # specification are described in alphabetic order below. # Record types in their order of appearance: --------------------------------------------------- SHARC nmr-method sum-formula mol-charge opt-method point-group character SHARCID sharc_user,time TEXT comments [as many lines of this kind as required] NUCS number_of_atoms N=atom nuc-charge x-coord y-coord z-coord isotrop-shield xx-st xy-st xz-st yx-st yy-st yz-st zx-st zy-st zz-st [as many lines of this kind as number_of_atoms] CHAR molecular-charge COUP atom-index_a atom-index_b coupling-constant [as many lines of this kind as necessary to specify all non equal couplings ( a < - > b = b < - > a ) ] NRE nuclear-repulsion-energy TOTE total-energy NAME contributors-name PERM contributor-defined-permission DATE date-of-calculation appended-data --------------------------------------------------- Description of record types in alphabetic order # The terms (expressions in small letters) # # are listed in alphabetic order. # REMARK N= isotrop-shield REMARK N= - isotropic magnetic shielding of the nucleus REMARK N= (NOT the so called "NMR chemical shift") REMARK N= defined as 1/3 of the sum of the trace elements REMARK N= of the magnetic shielding tensor REMARK N= UNITS: ppm (with respect to the bare nucleus) REMARK N= xx-st xy-st xz-st x-st yy-st yz-st zx-st zy-st zz-st REMARK N= components of the magnetic shielding tensor REMARK N= UNITS: ppm (with respect to the bare nucleus) REMARK appended-data REMARK - additional data without format until now REMARK N= atom REMARK N= - element symbol REMARK COUP atom-index_a and atom-index_b REMARK COUP - Index of the atoms derived from their appearance REMARK COUP in the geometry specification REMARK COUP (no dummy atoms should appear nor be considered) REMARK SHARC character REMARK SHARC - Specification whether a structure is REMARK SHARC @e derived from experiment, REMARK SHARC @m a global minimum on the ab initio energy hyper surface, REMARK SHARC @n a local minimum on the ab initio energy hyper surface, REMARK SHARC @x an optimized geometry with less than the full degrees of freedom, REMARK SHARC @t a transition structure on the ab initio energy hyper surface. REMARK TEXT comments REMARK TEXT - Comment lines describing the molecule, references, special features REMARK TEXT Comments with FIGU as second word REMARK TEXT for descriptions of molecular structure REMARK TEXT Comments with CASNR as second word REMARK TEXT may include the CAS registry number of the molecule REMARK NAME contributors-name (for use in shared archives) REMARK NAME - Name of the person who contributed this calculation. It may be REMARK NAME either a real name, nick name or an e-mail address. REMARK NAME The personal identifiers are stored together with the shared archive. REMARK PERM contributor-defined-permission (for use in shared archives) REMARK PERM - The permission set by the contributor may be: REMARK PERM a) EVERY_BODY means everybody is allowed to use all data of the file REMARK PERM b) THUMBPEEPR means everybody is allowed to see the data specified REMARK PERM by the record type SHARC (exclusively ! REMARK PERM that means: The actual results of the calculation REMARK PERM remain hidden. Only the contributor can use them.) REMARK PERM c) CONTRIBUTR means nobody besides the contributor is allowed to REMARK PERM see the data in the file. ################################################################### # A special feature of SHARC format is the above described option # # PERM which allows to use the files in 'shared data bases' # # and not only as contribution to common "electronic deposition". # ################################################################### REMARK COUP coupling-constant REMARK COUP - magnetic coupling constant REMARK COUP UNITS: Hz REMARK CHAR mol-charge REMARK CHAR - Charge of the molecule REMARK SHARC nmr-method REMARK SHARC - ab initio method/program: REMARK SHARC CSGT = "continuous set of gauge transformations" REMARK SHARC REFERENCE: T.A. Keith, R.F.W. Bader, REMARK SHARC Chem.Phys.Lett. 1993, 223 (Vol.210). REMARK SHARC IMPLEMENTATION: J.R. Cheeseman, G.W. Trucks, REMARK SHARC T.A. Keith, M.J. Frisch, REMARK SHARC J.Chem.Phys. 1996, in press. REMARK SHARC GIAO = GIAO as implemented in TX90 REMARK SHARC REFERENCE: D. B. Chesnut, B. E. Rusiloski, REMARK SHARC Chem. Phys. 1991, 157, 105. REMARK SHARC GIAO-G94 = GIAO as implemente in GAUSSIAN94© REMARK SHARC REFERENCE: J. R. Cheesman, G. W. Trucks, REMARK SHARC A. T. Keith, M. J. Frisch REMARK SHARC J.Chem.Phys. 1996, 104, 5497. REMARK SHARC REMARK SHARC IGLO = IGLO as implemented in IGLO Version '88 REMARK SHARC IGLO92 = IGLO as implemented in IGLO Version '92 REMARK SHARC REFERENCE: W. Kutzelnigg, REMARK SHARC Israel J. Chem. 1980, 19, 193. REMARK SHARC GIAO-MP2 = GIAO-MBPT2 ass implemented in ACES II Version 0.2 REMARK SHARC REFERENCE: J. Gauss, Chem. Phys. Letters 191, 614 (1992); REMARK SHARC J. Gauss, J. Chem. Phys 99, 3629 (1993). REMARK SHARC DMM = SOS-DFPT as implemented in MASTER(3.0)/DeMon92(1.0b) REMARK SHARC REFERENCE: V.G. Malkin, O.L. Malkina, D.R. Salahub, REMARK SHARC Chem.Phys.Lett., 204, 80 (1993); REMARK SHARC V.G. Malkin, O.L. Malkina, D.R. Salahub, REMARK SHARC Chem.Phys.Lett., 204, 87 (1993); REMARK SHARC LORG = LORG as implemented in RPAC/GAUSSIAN90 REMARK SHARC REFERENCE: Bouman, T.D. , Hansen A.E. , REMARK SHARC Chem.Phys.Lett., 149, 510 (1988). REMARK SHARC REMARK SHARC - ab initio method/basis sets: REMARK SHARC See basis set glossary REMARK SHARC based on Standard basis Sets as used in GAUSSIAN92(c): REMARK SHARC i.e. 6-31G(d), 6-31G(d,p), 6-311G(d) REMARK SHARC and as supported by EMSL REMARK SHARC http://www.emsl.pnl.gov:2080/forms/basisform.html REMARK SHARC ( K. Schuchardt, D. Feller and the ECCH Team. The EMSL REMARK SHARC Project, Pacific Northwest Laboratory, 1994. ) REMARK SHARC B2,B3 Huzinaga Basis sets augmanted according to Kutzelnigg... REMARK SHARC dzp, tzp ... according to Ahlrichs... REMARK N= nuclear-charge REMARK N= - Charge of the nucleus REMARK NRE nuclear-repulsion-energy REMARK NRE - Nuclear repulsion energy (for check reasons) REMARK NRE UNIT: Hartree REMARK NUCS number_of_atoms REMARK NUCS - Number of atoms in the molecule REMARK SHARC opt-method REMARK SHARC - ab initio Method of geometry optimization: REMARK SHARC Standard methods as used in GAUSSIAN92(TM): RHF, RMP2, REMARK SHARC Standard basis Sets as used in GAUSSIAN92(TM): REMARK SHARC 6-31GD, 6-31GDP, 6-311GD REMARK SHARC and as supported by EMSL REMARK SHARC http://www.emsl.pnl.gov:2080/forms/basisform.html REMARK SHARC ( K. Schuchardt, D. Feller and the ECCH Team. The EMSL REMARK SHARC Project, Pacific Northwest Laboratory, 1994. ) REMARK SHARC sum-formula REMARK SHARC - Sum formula of the molecule REMARK TOTE total-energy REMARK TOTE - Total energy from Hartree-Fock calculation REMARK TOTE UNIT: Hartree REMARK N= x-coord y-coord z-coord REMARK N= - Coordinates (Standard Orientation) REMARK N= UNIT: Angstroem REMARK N= xx-st xy-st xz-st yx-st yy-st yz-st zx-st zy-st zz-st REMARK N= - elements of the magnetic Shielding Tensor of the nucleus REMARK N= in the axis system of the Standard Orientation REMARK SHARCID The "sharc_user" is specified either REMARK SHARCID by its e-mail address or by a combination of his login name REMARK SHARCID and a specification of his research group which should both REMARK SHARCID be registered in the NMR-SHARC glossary. REMARK SHARCID The "time" is the date in ISO/R 2014-1971 format REMARK SHARCID followed by the time in an hhmmss format REMARK SHARCID Example: dransfld@@ccc_erlangen,1997-03-29EST115502 REMARK SHARCID is a computation by dransfld in the research group ccc_erlangen REMARK SHARCID which finished less than five minutes before noon on the 29th REMARK SHARCID of March 1997.