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.