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MOLCAS SEWARD (Read 3923 times)
Gerrit-Jan Linker
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MOLCAS SEWARD
14.02.08 at 13:08:31
 
MOLCAS SEWARD
 
Program to generate one and two electron integrals.  
 
Example input file for H2CO:
 
01.  &SEWARD &END
02. Title
03. h2co
04. Symmetry
05. xy y
06. Basis set
07. H.3-21G.Binkley.3s.2s..
08. H  0.93   0.00  -0.58  Angstrom
09. End of basis
10. Basis set
11. O.3-21G.Binkley.6s3p.3s2p..
12. O  0.00  0.00  1.158 Angstrom
13. End of basis
14. Basis set
15. C.3-21G.Binkley.6s3p.3s2p..
16. C  0.0    0.00  0.00 Angstrom
17. End of basis
18. End of input

 
Explanation:

  • Line 04/05: Symmetry:
    xy: Twofold rotation around the z-axis.
    x:  Reflection in the yz-plane.
  • Line 06-09: Basis set:
    Line 07: Label/Option
    The label is a specification of a specific basis set. If no option is specified GATEWAY will look for the basis set in the default basis directory.
    Line 08: Name x, y, z (Angstrom or Bohr)
    Arbitrary name for a symmetry distinct center and its Cartesian coordinates.  

 
See also:
MOLCAS
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1202391381
MOLCAS SEWARD manual
http://www.teokem.lu.se/molcas/documentation/manual/node47.html
MOLCAS GATEWAY manual
http://www.teokem.lu.se/molcas/documentation/manual/node27.html
MOLCAS - using xyz files
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1207204574/0#0
MOLCAS - using point groups / symmetry
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1207203707
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« Last Edit: 03.04.08 at 08:40:03 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
Linker IT Software
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