ebsel

(EMSL_Basis_Set_Exchange_Local)

Create a local copy of the famous EMSL Basis Set Exchange and use it easily through the API.

Make a compact copy (~90 MB of Sqlite3 database files) of the EMSL Basis Set Exchange website
API for scripting
Quick local access without delay
Only needs Python

##Dependencies

Python 2.7

Optional

If you plan to re-download data from the BSE - not just use the included snapshots - you need:

The requests python module. pip install requests (Install it in a virtualenv or with sudo.)

##Installation

Download the git repository (cd ~ && git clone https://github.com/mattbernst/ebsel.git for example).
You can now use EMSL_api.py mostly as described for TApplencourt's original EMSL_Basis_Set_Exchange_Local.
This fork is more tailored for use as a library called by other programs.

##Usage: export PYTHONPATH=$HOME:$PYTHONPATH (presuming you cloned into your home directory)

In [1]: from ebsel.src import EMSL_local

In [2]: el_gaussian94 = EMSL_local.EMSL_local(fmt="g94")

In [3]: print el_gaussian94.get_available_elements("6-31G*")
['H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn']

In [4]: print el_gaussian94.get_available_basis_sets(elements=["C", "H", "O", "N", "Se"])[:5]
[(u'3-21G', u"VDZ Valence Double Zeta: 2 Funct.'s/Valence AO"), (u'6-311G', u"VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO"), (u'6-311G*', u'VTZP Valence Triple Zeta + Polarization on Heavy Atoms'), (u'6-311G**', u'VTZP Valence Triple Zeta + Polarization on All Atoms'), (u'6-311G** Polarization', u'1P Polarization functions associated with 6-311G')]

In [5]: print "\n".join(el_gaussian94.get_basis("6-311G", elements=["O", "Se"]))
****
O     0 
S   6   1.00
   8588.5000000              0.00189515       
   1297.2300000              0.0143859        
    299.2960000              0.0707320        
     87.3771000              0.2400010        
     25.6789000              0.5947970        
      3.7400400              0.2808020        
SP   3   1.00
     42.1175000              0.1138890              0.0365114        
      9.6283700              0.9208110              0.2371530        
      2.8533200             -0.00327447             0.8197020        
SP   1   1.00
      0.9056610              1.0000000              1.0000000        
SP   1   1.00
      0.2556110              1.0000000              1.0000000        
****
Se     0 
S   6   1.00
 405400.0000000              0.0008310        
  60850.0000000              0.0062331        
  13910.0000000              0.0320710        
   3989.0000000              0.1263600        
   1324.0000000              0.3889900        
    487.0000000              0.5488800        
S   3   1.00
    487.0000000              0.1796300        
    193.2000000              0.6222700        
     82.1900000              0.2506700        
S   1   1.00
     30.5200000              1.0000000        
S   1   1.00
     13.2500000              1.0000000        
S   1   1.00
      4.5100000              1.0000000        
S   1   1.00
      1.8670000              1.0000000        
S   1   1.00
      0.3190000              1.0000000        
S   1   1.00
      0.1120000              1.0000000        
P   3   1.00
   2706.0000000              0.0221460        
    638.6000000              0.1818000        
    203.8000000              0.8615500        
P   3   1.00
     75.9600000              0.3424300        
     31.0200000              0.5054100        
     13.0500000              0.2623700        
P   3   1.00
     13.0500000              0.0701630        
      6.9860000              0.3841900        
      3.2340000              0.6036800        
P   1   1.00
      1.4750000              1.0000000        
P   1   1.00
      0.7275000              1.0000000        
P   1   1.00
      0.2869000              1.0000000        
P   1   1.00
      0.0967900              1.0000000        
D   4   1.00
     99.0100000              0.0255960        
     28.4100000              0.1545900        
      9.8630000              0.4287800        
      3.5140000              0.5862000        
D   1   1.00
      1.1710000              1.0000000        
****

#could also repeat all above and get NWChem or GAMESS-US formats using
#el_nwchem=EMSL_local.EMSL_local(fmt="nwchem") or
#el_gamess=EMSL_local.EMSL_loccal(fmt="gamess-us")

Supplementing data from the Basis Set Exchange

The EMSL Basis Set Exchange hosts many but not all basis sets. Sometimes you may want to use a basis set that is not in the BSE, but keep using the same API. If you add an NWChem format basis file in the db/nwchem/ directory, with a name ending in .nwbas, you can use that basis set data from the API for all supported formats. The NWChem data will be automatically extracted and reformatted for use in GAMESS-US or Gaussian 94 formats as necessary. See the test cases involving "g3mp2large" in test_local.py for examples.

Feel free to fork/pull request.

In papers where you use the basis sets obtained from the Basis Set Exchange please cite this :

The Role of Databases in Support of Computational Chemistry Calculations

--Feller, D.; J. Comp. Chem., 17(13), 1571-1586, 1996.

Basis Set Exchange: A Community Database for Computational Sciences

--Schuchardt, K.L., Didier, B.T., Elsethagen, T., Sun, L., Gurumoorthi, V., Chase, J., Li, J., and Windus ; T.L. J. Chem. Inf. Model., 47(3), 1045-1052, 2007, doi:10.1021/ci600510j.

And don't forget:

These documents may be freely distributed and used for non-commercial, scientific and educational purposes. -- http://www.pnl.gov/notices.asp

mattbernst/ebsel

ebsel

Optional

Supplementing data from the Basis Set Exchange