NMR-SHARC: Chemical MIME subtype for ab initio NMR
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. 

# + + + + + + + + + + + + + + + + + + + + #
#   A general chemical markup language    #
# will make this definition superfluous.  #
# + + + + + + + + + + + + + + + + + + + + # 

Suggested  by: A. Dransfeld (dransfld@ccc.uni-erlangen.de) 
first public Version = V. 0.9 proposed on:  21th May 1995
previous versions 
this public Version is V. 2.0 suggested on: 25th Jan 1998

# 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:  
# Essential lines in the SHARC file start with a record ID, left-justified.  # 
# Expressions in capital letters are record ID's specifying the record type. #
# Record types comprise the record ID and terms.                             #
# The terms (words in small letters) in the record type specification are    #
# described in alphabetic order below. Some record types provide redundant   #
# data. Nevertheless these records are required for consistency checking and #
# marking of parts (e.g. the N=...part is wrapped by the NUCS... (start tag) #
# and CHAR... (end tag) record.                                              #
# Additional data, appended_data, is marked up by tags, which are     #
# comments in HTML (see glossary for specification of these parts)     #

Record types (order of appearance): 


SHARC nmr_method mol_formula mol_char_mu opt_method point_group character
SHARCID sharc_contributor,sharc_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 in Hz
...... [as many lines of this kind as necessary to specify all non equal couplings ( a < - > b = b < - > a ) ]

NAME contributor_name
GROUP contributor_group
PERM contributor_defined_permission

appended_data (see glossary)

SHARCEND

Record types (description in alphabetic order): 
#  The terms (expressions in small letters)   # 
#  are listed in alphabetic order.            # 

REMARK CHAR   molecular_charge                              (required)
REMARK CHAR   -   Charge of the molecule 

REMARK COUP   coupling_constant                             (optional)
REMARK COUP   - magnetic coupling constant  
REMARK COUP      UNITS: Hz 
REMARK COUP
REMARK COUP   atom_index_a  and  atom_index_b               (optional)
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 N=     atom                                          (required)
REMARK N=     -   element symbol  
REMARK N=
REMARK N=     nuc_charge                 (required, despite redundant)
REMARK N=     -  Charge of the nucleus
REMARK N=
REMARK N=     x_coord y_coord z_coord
REMARK N=     -  Coordinates in standard orientation        (required) 
REMARK N=         UNIT:  Angstroem  
REMARK N=
REMARK N=     isotrop_shield
REMARK N=     - isotropic magnetic shielding of the nucleus (required) 
REMARK N=       defined as 1/3 of the sum of the trace elements  
REMARK N=       of the magnetic shielding tensor 
REMARK N=       (NOT the so called "NMR chemical shift")
REMARK N=       UNITS: ppm (with respect to the bare nucleus)
REMARK N=
REMARK N=    xx_st xy_st xz_st yx_st yy_st yz_st zx_st zy_st zz_st 
REMARK N=                                                   (optional)
REMARK N=    -  elements of the magnetic shielding tensor 
REMARK N=       in the axis system of the Standard Orientation    
REMARK N=       UNITS: ppm (with respect to the bare nucleus)  
REMARK N=       Keep in mind that the tensor can provide more information
REMARK N=       about the shielding than the isotrop_shield)

REMARK NAME   contributor_name                              (required) 
REMARK NAME   -  Name of the person who contributed this entity. 
REMARK NAME      It may be either a real name, nick name or an 
REMARK NAME      e-mail address. The contributor_name which may 
REMARK NAME      be used and excluded characters are 
REMARK NAME      listed in the glossary.

REMARK NUCS   number_of_atoms                               (required) 
REMARK NUCS   -  Number of atoms in the molecule  

REMARK PERM   contributor_defined_permission                (required) 
REMARK PERM   -  The permission which may be set by the contributor
REMARK PERM      (see glossary for specification 
REMARK PERM      of these possible permissions)

REMARK SHARC  The "header line" is the part between the 
REMARK SHARC  record identifyer, "SHARC ", and the character 
REMARK SHARC  specification (e.g. @u). 
REMARK SHARC  The "header line" comprises information 
REMARK SHARC  which may be public, while the computational results 
REMARK SHARC  remain private knowledge.
REMARK SHARC  The mol_char_mu term in the "header line" has special markup
REMARK SHARC  to prevent occasional mixing with the mol_formula:
REMARK SHARC
REMARK SHARC  character                                     (required)
REMARK SHARC  -  Specification whether a structure is  
REMARK SHARC      @e  derived from experiment,  
REMARK SHARC      @m  a global minimum,  
REMARK SHARC      @n  a local minimum, 
REMARK SHARC      @x  a partially optimized geometry, or 
REMARK SHARC      @t  a transition structure.    
  
REMARK SHARC  mol_char_mu                                  (required)
REMARK SHARC  - molecular charge 
REMARK SHARC  + multiplicity of the electron configuration if non-singulet
REMARK SHARC    in  _charge,multiplicity. format with "_" as start-tag,
REMARK SHARC    "," as opional separator, and "." as end tag.
REMARK SHARC
REMARK SHARC  mol_formula                                  (required)
REMARK SHARC  -  Formula of the molecule with every element symbol (incl.BQ)
REMARK SHARC     followed by its stoichiometric number (including "1").
REMARK SHARC
REMARK SHARC  nmr_method                                (required)
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 SHARC    
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 SHARCID   The NMR-SHARC IDentifyer is a uniform identifier
REMARK SHARCID   of ab initio NMR data archived in this NMR-SHARC format.
REMARK SHARCID
REMARK SHARCID   The "sharc_contributor" is specified  
REMARK SHARCID   either by her/his contributor_name, e-mail address 
REMARK SHARCID   or by a combination of her/his login name and a 
REMARK SHARCID   specification of her/his research group.
REMARK SHARCID   All sharc_contributor values should be registered
REMARK SHARCID   in the NMR-SHARC glossary
REMARK SHARCID   together with the real names of the contributor.   
REMARK SHARCID
REMARK SHARCID  The "sharc_time" is the date 
REMARK SHARCID  in ISO/R 2014-1971 format followed by the time zone and
REMARK SHARCID  the time in hhmmss format
REMARK SHARCID
REMARK SHARCID  Example: dransfld@ccc_erlangen,1997-03-29EST115502 
REMARK SHARCID  is a computation by dransfld in the research group 
REMARK SHARCID  ccc_erlangen which finished/archived less than five 
REMARK SHARCID  minutes before noon on the 29th of March 1997.   
 
REMARK TEXT   comments