Recent Changes - Search:

edit SideBar

Old Format Of An Entry In The GENBAS File

The format of an entry in the GENBAS file is as follows:

  Line #    Fortran format     Description

      1          A80           blank line
      2          A80           name of the basis set
      3          A80           comment line
      4          A80           blank line
      5           I3           the number of shells in the basis set (NS)
      6         NS(I5)         angular momentum for each shell (L)
      7         NS(I5)         number of contracted basis functions for
                               each shell (NC)
      8         NS(I5)         number of exponents for that shell (NE)
      9          A80           blank line
     10       NE(F14.7)        exponents for the first shell
     11          A80           blank line
     12      NC(F10.7,1X)      contraction coefficients for the first shell
     13          A80           blank line

It is important to note that the shells are grouped by angular momentum, with the s shell(s) first, followed by p shell(s), etc. Otherwise, the input file written for the VMOL integral program will be incorrect. Lines 10 through 13 repeat NS number of times.

Also note that the naming convention for basis sets is "atomic symbol":"basis set name", i.e., the corresponding DZP set for carbon is listed under "C:DZP".

As an example, the boron cc-pVTZ basis set entry in the GENBAS file is given below.

B:cc-pVTZ
Dunning's correlation consistent basis (cc-pVTZ)

   4
     0    1    2    3
     4    3    2    1
    10    5    2    1

   5473.0000000   820.9000000   186.8000000    52.8300000    17.0800000
      5.9990000     2.2080000     0.5879000     0.2415000     0.0861000

  0.0005550 -0.0001120  0.0000000  0.0000000
  0.0042910 -0.0008680  0.0000000  0.0000000
  0.0219490 -0.0044840  0.0000000  0.0000000
  0.0844410 -0.0176830  0.0000000  0.0000000
  0.2385570 -0.0536390  0.0000000  0.0000000
  0.4350720 -0.1190050  0.0000000  0.0000000
  0.3419550 -0.1658240  0.0000000  0.0000000
  0.0368560  0.1201070  1.0000000  0.0000000
 -0.0095450  0.5959810  0.0000000  0.0000000
  0.0023680  0.4110210  0.0000000  1.0000000

     12.0500000     2.6130000     0.7475000     0.2385000     0.0769800

  0.0131180  0.0000000  0.0000000
  0.0798960  0.0000000  0.0000000
  0.2772750  0.0000000  0.0000000
  0.5042700  1.0000000  0.0000000
  0.3536800  0.0000000  1.0000000

      0.6610000     0.1990000

  1.0000000  0.0000000
  0.0000000  1.0000000

      0.4900000

  1.0000000
Edit - History - Print - Recent Changes - Search
Page last modified on May 02, 2011, at 02:51 AM
This page has been visited 32 times since December 2010.
CFOUR is partially supported by the U.S. National Science Foundation.