How to specify TZ (Dunning) in an input file.
Clicked A Few Times
6:13:10 PM PDT - Sat, Jul 16th 2016
Dear All
I want to use TZ (Dunning) whose name is found in the following site.
http://nwchemgit.github.io/index.php/Release66:AvailableBasisSets

Then, I specified this basis function as:
BASIS
 * library TZ (Dunning)
END

This job brought the following error massage.


bas_tag_lib: tag does not refer to an atom        0

------------------------------------------------------------------------

There is an error in the input file

------------------------------------------------------------------------

How should I specify TZ (Dunning) ?

p.s
input file
==================
echo of input deck ==============================
ECHO

START

TITLE "Test"

BASIS
 * library TZ (Dunning)
END

CHARGE 0

DFT
 XC b3lyp
END

PROPERTY
 MULLIKEN

 DIPOLE
END

GEOMETRY
ZMATRIX
C
H 1 R2
C 1 R3 2 A3
H 1 R4 2 A4 3 D4
H 3 R5 1 A5 2 D5
H 3 R6 1 A6 2 D6
 VARIABLES
R2 1.098310000
R3 1.325912000
R4 1.098236000
R5 1.098289000
R6 1.098282000
A3 122.7152600
A4 114.5620600
A5 122.7130100
A6 122.7184000
D4 179.9953000
D5 0.0000000
D6 179.9985700
zend
END

TASK DFT optimize

TASK DFT property

Forum Regular
6:34:44 AM PDT - Mon, Jul 18th 2016
Enclose the basis set name in quotes, i.e. change

  • library TZ (Dunning)

to

  • library "TZ (Dunning)"

Clicked A Few Times
8:14:42 AM PDT - Mon, Jul 18th 2016
Thanks, but expression "TZ (Dunning)" also gave the same error.

A member in my company has found that the correct expression is TZ_(Dunning) . Then , my present problem has been resolved. But, where can we know correct expressions for basis functions?

Forum Regular
8:47:32 AM PDT - Mon, Jul 18th 2016
Which version of the code are you using? The syntax

  • library "TZ (Dunning)"

should be valid (works without issue for me with NWChem v6.6). In general, any name on the page you referenced before should work when enclosed in quotes. It appears that without quotes, the name will also be recognized if spaces are replaced with underscores, as you have reported worked for TZ_(Dunning). If you have problems with calling the basis set by name (or would like to use a basis set that happens not to be in the internal library), you can always specify the basis set explicitly. These can be obtained for instance from the EMSL basis set exchange (https://bse.pnl.gov/bse/portal). For a system containing hydrogen and carbon and using the TZ (Dunning) basis set, this would look like

  1. TZ (Dunning) EMSL Basis Set Exchange Library 7/18/16 8:43 AM
  2.  !




BASIS "ao basis" PRINT
  1. BASIS SET: (5s) -> [3s]
H S
    74.6900000              0.0253740        

    11.2300000              0.1896840        

     2.5460000              0.8529330
H S
     0.7130000              1.0000000
H S
     0.2249000              1.0000000
  1. BASIS SET: (11s,6p) -> [5s,3p]
C S
  9471.0000000              0.0007760        

  1398.0000000              0.0062180        

   307.5000000              0.0335750        

    84.5400000              0.1342780        

    26.9100000              0.3936680        

     9.4090000              0.5441690
C S
     9.4090000              0.2480750        

     3.5000000              0.7828440
C S
     1.0680000              1.0000000
C S
     0.4002000              1.0000000
C S
     0.1351000              1.0000000
C P
    25.3700000              0.0162950        

     5.7760000              0.1020980        

     1.7870000              0.3402280        

     0.6577000              0.6682690
C P
     0.2480000              1.0000000
C P
     0.0910600              1.0000000
END

Note any line starting with # is a comment and can be omitted.


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