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updates from the basis set exchange #1047

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Nov 22, 2024
Merged

updates from the basis set exchange #1047

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6c25532
rm
edoapra Nov 22, 2024
1a2ea34
API change
edoapra Nov 22, 2024
7a55e6e
new entries for BSE Version 0.11.dev17+g4fabcd53
edoapra Nov 22, 2024
5f7baef
new entries for BSE Version 0.11.dev17+g4fabcd53
edoapra Nov 22, 2024
6b7ae2c
modified entries for BSE Version 0.11.dev17+g4fabcd53
edoapra Nov 22, 2024
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4 changes: 2 additions & 2 deletions src/basis/getlibr.py
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
#!/usr/bin/python3
#!/usr/bin/env python
# This script downloads the basis set library data from www.basissetexchange.org
# into the directory $NWCHEM_TOP/src/basis/libraries.bse
# To run, cd $NWCHEM_TOP/src/basis/libraries.bse/ && ../getlibr.py
Expand Down Expand Up @@ -48,7 +48,7 @@ def writebs(md, bas_name, summary_file, get_aux=0):
file_name = file_name + "-autoaux"
print(' file name is '+file_name+"\n")
output_file = open(file_name,'w')
output_file.write('# BSE Version '+bse.version()+'\n')
output_file.write('# BSE Version '+bse.get_version()+'\n')
output_file.write('# Data downloaded on '+today+'\n')

if get_aux==0:
Expand Down
199 changes: 199 additions & 0 deletions src/basis/libraries.bse/2zap
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Original file line number Diff line number Diff line change
@@ -0,0 +1,199 @@
# BSE Version 0.11.dev17+g4fabcd53
# Data downloaded on 2024-11-21T16:45
# 2ZaP version number 1
# Description: 2ZaP basis set of Zhong, Barnes, and Petersson
# Role: orbital
#
# If you downloaded data from the basis set
# exchange or used the basis set exchange python library, please cite:
#
# pritchard2019a
# Pritchard, Benjamin P., Altarawy, Doaa, Didier, Brett, Gibsom, Tara
# D., Windus, Theresa L.
# A New Basis Set Exchange: An Open, Up-to-date Resource for the
# Molecular Sciences Community
# J. Chem. Inf. Model. 59, 4814-4820 (2019)
# 10.1021/acs.jcim.9b00725
#
# feller1996a
# Feller, David
# The role of databases in support of computational chemistry
# calculations
# J. Comput. Chem. 17, 1571-1586 (1996)
# 10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P
#
# schuchardt2007a
# Schuchardt, Karen L., Didier, Brett T., Elsethagen, Todd, Sun, Lisong,
# Gurumoorthi, Vidhya, Chase, Jared, Li, Jun, Windus, Theresa L.
# Basis Set Exchange: A Community Database for Computational Sciences
# J. Chem. Inf. Model. 47, 1045-1052 (2007)
# 10.1021/ci600510j
#
#
# References for the basis set
#
# H,C-F
# 2ZaP basis set of Zhong, Barnes, and Petersson
# zhong2008a
#
#
#
# zhong2008a
# Zhong, Shijun, Barnes, Ericka C., Petersson, George A.
# Uniformly convergent n-tuple-ζ augmented polarized (nZaP) basis sets
# for complete basis set extrapolations. I. Self-consistent
# field energies
# J. Chem. Phys. 129, 184116 (2008)
# 10.1063/1.3009651
#
# #
basis "H_2ZaP" SPHERICAL
#basis SET: (6s,1p) -> [3s,1p]
H S
0.1298677400E+02 0.1972161440E-01
0.1960089000E+01 0.1380691300E+00
0.4442700000E+00 0.4784779630E+00
0.1218710000E+00 0.5008373120E+00
H S
0.1406792384E+00 0.1000000000E+01
H S
0.3124407641E-01 0.1000000000E+01
H P
0.8111606153E+00 0.1000000000E+01
end
basis "C_2ZaP" SPHERICAL
#basis SET: (15s,6p,1d) -> [4s,3p,1d]
C S
0.4431768960E+04 0.1126412510E-02
0.6791821200E+03 0.8734741340E-02
0.1497658010E+03 0.4539451210E-01
0.4256773700E+02 0.1558464190E+00
0.1397208900E+02 0.3730743300E+00
0.4807170000E+01 0.4626532720E+00
0.1615022000E+01 0.1098742700E+00
C S
0.4256773700E+02 -0.2364751330E-02
0.1397208900E+02 -0.1487610310E-01
0.4807170000E+01 -0.8611765300E-01
0.1615022000E+01 -0.2085251710E-01
0.5131410000E+00 0.5585812340E+00
0.1572840000E+00 0.5690571880E+00
C S
0.1566899288E+00 0.1000000000E+01
C S
0.4710599150E-01 0.1000000000E+01
C P
0.9442539000E+01 0.3809696950E-01
0.2001672000E+01 0.2095159860E+00
0.5455030000E+00 0.5086254920E+00
0.1516190000E+00 0.4688007910E+00
C P
0.1579354367E+00 0.1000000000E+01
C P
0.4087366449E-01 0.1000000000E+01
C D
0.6074318765E+00 0.1000000000E+01
end
basis "N_2ZaP" SPHERICAL
#basis SET: (15s,7p,1d) -> [4s,3p,1d]
N S
0.6086361610E+04 0.1121346695E-02
0.9340025700E+03 0.8677456551E-02
0.2062607910E+03 0.4508496665E-01
0.5868250100E+02 0.1553521687E+00
0.1929300800E+02 0.3736875266E+00
0.6661753000E+01 0.4612500986E+00
0.2250012000E+01 0.1103828059E+00
N S
0.5868250100E+02 -0.2419469256E-02
0.1929300800E+02 -0.1577551006E-01
0.6661753000E+01 -0.8682335163E-01
0.2250012000E+01 -0.8902830622E-02
0.7174680000E+00 0.5548068925E+00
0.2184990000E+00 0.5420505988E+00
N S
0.2134390181E+00 0.1000000000E+01
N S
0.6069553046E-01 0.1000000000E+01
N P
0.2666742400E+02 0.1463545201E-01
0.5956987000E+01 0.9158483996E-01
0.1744905000E+01 0.2981215002E+00
0.5564590000E+00 0.4977481443E+00
0.1731140000E+00 0.3383848532E+00
N P
0.2270726086E+00 0.1000000000E+01
N P
0.5753239271E-01 0.1000000000E+01
N D
0.8853992832E+00 0.1000000000E+01
end
basis "O_2ZaP" SPHERICAL
#basis SET: (15s,7p,1d) -> [4s,3p,1d]
O S
0.8037107558E+04 0.1112674636E-02
0.1232703101E+04 0.8614189090E-02
0.2722852310E+03 0.4479101384E-01
0.7746967900E+02 0.1549325322E+00
0.2548922100E+02 0.3741034002E+00
0.8825615000E+01 0.4603852435E+00
0.2995343000E+01 0.1109971843E+00
O S
0.7746967900E+02 -0.2517634976E-02
0.2548922100E+02 -0.1680207397E-01
0.8825615000E+01 -0.8923021683E-01
0.2995343000E+01 -0.3292778730E-03
0.9592800000E+00 0.5646333325E+00
0.2912670000E+00 0.5283721694E+00
O S
0.2953643385E+00 0.1000000000E+01
O S
0.7763529957E-01 0.1000000000E+01
O P
0.3448340500E+02 0.1590954790E-01
0.7755883000E+01 0.9960510949E-01
0.2283024000E+01 0.3099926050E+00
0.7171690000E+00 0.4905619039E+00
0.2145740000E+00 0.3373392260E+00
O P
0.2853356395E+00 0.1000000000E+01
O P
0.6830216077E-01 0.1000000000E+01
O D
0.1253413556E+01 0.1000000000E+01
end
basis "F_2ZaP" SPHERICAL
#basis SET: (15s,8p,1d) -> [4s,3p,1d]
F S
0.1024537363E+05 0.1107583316E-02
0.1571089738E+04 0.8575751160E-02
0.3471284760E+03 0.4460623641E-01
0.9879170100E+02 0.1546687967E+00
0.3253225600E+02 0.3744276417E+00
0.1128802800E+02 0.4596521074E+00
0.3843524000E+01 0.1114646099E+00
F S
0.9879170100E+02 -0.2590309950E-02
0.3253225600E+02 -0.1758416480E-01
0.1128802800E+02 -0.9078089989E-01
0.3843524000E+01 0.6285889688E-02
0.1234023000E+01 0.5703225081E+00
0.3736610000E+00 0.5195039436E+00
F S
0.3866156976E+00 0.1000000000E+01
F S
0.9686809809E-01 0.1000000000E+01
F P
0.8037271400E+02 0.6372584698E-02
0.1857364200E+02 0.4432012038E-01
0.5685417000E+01 0.1689011879E+00
0.1947181000E+01 0.3620610789E+00
0.6692920000E+00 0.4413531478E+00
0.2163470000E+00 0.2433000429E+00
F P
0.3657761458E+00 0.1000000000E+01
F P
0.8921714439E-01 0.1000000000E+01
F D
0.1703134082E+01 0.1000000000E+01
end
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