Molcas Forum

cymantren

Member

Registered: 2017-09-18

Posts: 37

EMSL-Basis-set

Hello developers and users,

I wanted to do a calculation on Phenyliodine and for that, the Basis-set DEF2-SVP_1 from the EMSL-library was used. I copied this basis-set to where the basis-set library resides, however the Carbon-Atom could not be found, as the program complains. Why it can not be found, because the others, namly B,N,O and Iodine, are detected by the program ?
Maybe there is an internal confusion, because DEF2-SVP already exists and because of that, I changed the name

It would be nice if someone has an idea, because the input as such, should be correct, so its merely a technical difficulty.

Best regards.

Alfred

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

                                                                        ###
 ###                                                                         ###
 ###    ERROR: The requested basis set label: C.DEF2-SVP_1.........          ###
 ###    was not found in basis library: /home/kernel07/build/basis_library/DEF2-SVP_1

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

*----------------------------------------------------------------------
* Basis Set Exchange
* Version v0.9
* [url]https://www.basissetexchange.org[/url]
*----------------------------------------------------------------------
*   Basis set: def2-SVP
* Description: def2-SVP
*        Role: orbital
*     Version: 1  (Data from Turbomole 7.3)
*----------------------------------------------------------------------


Basis set
* BORON  (7s,4p,1d) -> [3s,2p,1d]
 B    / inline
      5.00   2
* S-type functions
     7    3
             839.31830086
             126.26464843
              28.620600763
               7.8793722710
               2.4088857172
               0.25105109036
               0.83648866069E-01
     -0.55929201074E-02      0.00000000             0.00000000
     -0.41565520771E-01      0.00000000             0.00000000
     -0.18299816983          0.00000000             0.00000000
     -0.46540391866          0.00000000             0.00000000
     -0.44173884791          0.00000000             0.00000000
      0.00000000             1.0000000              0.00000000
      0.00000000             0.00000000             1.0000000
* P-type functions
     4    2
               6.0332223619
               1.2499157866
               0.33871676350
               0.96415632351E-01
     -0.35603672456E-01      0.00000000
     -0.19895775769          0.00000000
     -0.50850202618          0.00000000
      0.00000000             1.0000000
* D-type functions
     1    1
               0.5000000
      1.0000000
End of basis set

Basis set
* CARBON  (7s,4p,1d) -> [3s,2p,1d]
 C    / inline
      6.00   2
* S-type functions
     7    3
            1238.4016938
             186.29004992
              42.251176346
              11.676557932
               3.5930506482
               0.40245147363
               0.13090182668
      0.54568832082E-02      0.00000000             0.00000000
      0.40638409211E-01      0.00000000             0.00000000
      0.18025593888          0.00000000             0.00000000
      0.46315121755          0.00000000             0.00000000
      0.44087173314          0.00000000             0.00000000
      0.00000000             1.0000000              0.00000000
      0.00000000             0.00000000             1.0000000
* P-type functions
     4    2
               9.4680970621
               2.0103545142
               0.54771004707
               0.15268613795
      0.38387871728E-01      0.00000000
      0.21117025112          0.00000000
      0.51328172114          0.00000000
      0.00000000             1.0000000
* D-type functions
     1    1
               0.8000000
      1.0000000
End of basis set

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: EMSL-Basis-set

The format generated by BSE is not appropriate for the basis set library, it's only good for writing the basis sets in inline format (see "Native input": https://molcas.gitlab.io/OpenMolcas/sph … ive-input).