Nmr shift

Synopsis

Liest das Logfile einer Gaussian NMR-Rechnung und extrahiert die absolute Verschiebung. Auch die relative Verschiebung bezogen auf einen Standard, meist TMS wird - wenn möglich - mithilfe einer internen Datenbank häufig verwendeter Methoden/Basissätze berechnet.

Installation/Repository

• alle acid-Rechner
• nesh, rzcluster
• Gitrepo: sftp://nasigoreng/home/koehler/gitmaster/python

Usage

Kommandozeile. Beispiel:

$ nmr_shift c16_mmp_nics.897.log
Trying to automatically assign NMR standard reference.
Filename: c16_mmp_nics.897.log
Reference tms B3LYP/6-31G*
H :  32.182000
C :  189.771800
Si :  414.381400
 Nr Sym        absshield       nmrshift
  1  C        67.315700         122.4561
  2  C        51.294900         138.4769
  3  C        68.254100         121.5177
  4  C        62.923300         126.8485
  5  C        63.418700         126.3531
  6  C        59.103500         130.6683
  7  C        66.107100         123.6647
  8  C        65.534900         124.2369
  9  C        73.501600         116.2702
 10  C        66.141400         123.6304
 11  C        72.114900         117.6569
 12  C        72.088200         117.6836
 13  C        65.154500         124.6173
 14  C        62.778600         126.9932
 15  C        62.311800         127.4600
 16  C        62.685500         127.0863
 17  H        26.607900         5.5741
 18  H        23.537400         8.6446
 19  H        26.641100         5.5409
 20  H        26.777500         5.4045
 21  H        26.736300         5.4457
 22  H        22.118200         10.0638
 23  H        26.849300         5.3327
 24  H        26.835400         5.3466
 25  H        26.191800         5.9902
 26  H        24.463800         7.7182
 27  H        23.611300         8.5707
 28  H        25.868300         6.3137
 29  H        27.003300         5.1787
 30  H        26.981300         5.2007
 31  H        26.477100         5.7049
 32  H        23.139800         9.0422
 33 Bq        -1.810000         -

Longhelp

Usage: nmr_shift {option} logfile1 {logfile2 ...}
     extract isotropic shielding vectors from a Gaussian log file
     and subtract the appropriate standard reference
     (automatically, if possible).
Options:
     --help  :print this help
     --list  :list all available references
     --abs   :absolute shielding values only (no reference)
     --ref=N :use reference N (use --list for available references)
     --fref=filename :read NMR reference from Gaussian NMR calculation in 
                      filename