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gbs: fluorine 6-311G polarization exp 2.396 --> 3.5, closes #1058

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loriab committed Jul 2, 2018
1 parent 2514c2b commit 9cbd6eccc55596c72691d667a0969af7be71eb06
Showing with 40 additions and 29 deletions.
  1. +1 −1 psi4/share/psi4/basis/6-311g_2d_.gbs
  2. +1 −1 psi4/share/psi4/basis/6-311g_2d_2p_.gbs
  3. +1 −1 psi4/share/psi4/basis/6-311g_2d_p_.gbs
  4. +1 −1 psi4/share/psi4/basis/6-311g_2df_.gbs
  5. +1 −1 psi4/share/psi4/basis/6-311g_2df_2p_.gbs
  6. +1 −1 psi4/share/psi4/basis/6-311g_2df_2pd_.gbs
  7. +1 −1 psi4/share/psi4/basis/6-311g_2df_p_.gbs
  8. +1 −1 psi4/share/psi4/basis/6-311pg_2d_.gbs
  9. +1 −1 psi4/share/psi4/basis/6-311pg_2d_2p_.gbs
  10. +1 −1 psi4/share/psi4/basis/6-311pg_2d_p_.gbs
  11. +1 −1 psi4/share/psi4/basis/6-311pg_2df_.gbs
  12. +1 −1 psi4/share/psi4/basis/6-311pg_2df_2p_.gbs
  13. +1 −1 psi4/share/psi4/basis/6-311pg_2df_2pd_.gbs
  14. +1 −1 psi4/share/psi4/basis/6-311pg_2df_p_.gbs
  15. +1 −1 psi4/share/psi4/basis/6-311ppg_2d_.gbs
  16. +1 −1 psi4/share/psi4/basis/6-311ppg_2d_2p_.gbs
  17. +1 −1 psi4/share/psi4/basis/6-311ppg_2d_p_.gbs
  18. +1 −1 psi4/share/psi4/basis/6-311ppg_2df_.gbs
  19. +1 −1 psi4/share/psi4/basis/6-311ppg_2df_2p_.gbs
  20. +1 −1 psi4/share/psi4/basis/6-311ppg_2df_2pd_.gbs
  21. +1 −1 psi4/share/psi4/basis/6-311ppg_2df_p_.gbs
  22. +11 −0 psi4/share/psi4/basis/NOTES
  23. +1 −1 psi4/share/psi4/basis/primitives/polarization-6311g-_2d_.gbs
  24. +1 −1 psi4/share/psi4/basis/primitives/polarization-6311g-_2d_2p_.gbs
  25. +1 −1 psi4/share/psi4/basis/primitives/polarization-6311g-_2d_2p_.gbs_precorrected
  26. +1 −1 psi4/share/psi4/basis/primitives/polarization-6311g-_2d_p_.gbs
  27. +1 −1 psi4/share/psi4/basis/primitives/polarization-6311g-_2df_.gbs
  28. +1 −1 psi4/share/psi4/basis/primitives/polarization-6311g-_2df_2p_.gbs
  29. +1 −1 psi4/share/psi4/basis/primitives/polarization-6311g-_2df_2pd_.gbs
  30. +1 −1 psi4/share/psi4/basis/primitives/polarization-6311g-_2df_p_.gbs
@@ -192,7 +192,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
****
@@ -200,7 +200,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
****
@@ -203,7 +203,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
****
@@ -202,7 +202,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -216,7 +216,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -214,7 +214,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -213,7 +213,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -214,7 +214,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
SP 1 1.00
@@ -222,7 +222,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
SP 1 1.00
@@ -225,7 +225,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
SP 1 1.00
@@ -224,7 +224,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -238,7 +238,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -236,7 +236,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -235,7 +235,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -206,7 +206,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
SP 1 1.00
@@ -212,7 +212,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
SP 1 1.00
@@ -215,7 +215,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
SP 1 1.00
@@ -216,7 +216,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -226,7 +226,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -222,7 +222,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -225,7 +225,7 @@ SP 1 1.00
SP 1 1.00
0.3218920 1.0000000 1.0000000
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -2,6 +2,17 @@
*******************************************************************************
Monday, July 2, 2018 -- LAB
[40] Following reports by @rainli323, investigation by @mdav2 in
psi4/psi4#1058, and advice from from @bennybp that EMSL was probably
right since 3.5 (2d) is double 1.75 (d), changed Fluorine tighter
d-shell exponent from 2.396 --> 3.5.
*******************************************************************************
*******************************************************************************
Friday, April 27, 2018 -- PK
[39] The Jansen basis sets added in [33] are polarisation consistent, as
@@ -51,7 +51,7 @@ D 1 1.00
****
F 0
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
****
@@ -59,7 +59,7 @@ D 1 1.00
****
F 0
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
****
@@ -56,7 +56,7 @@ D 1 1.00
****
F 0
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
****
@@ -61,7 +61,7 @@ D 1 1.00
****
F 0
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
****
@@ -60,7 +60,7 @@ F 1 1.00
****
F 0
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -74,7 +74,7 @@ F 1 1.00
****
F 0
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -72,7 +72,7 @@ F 1 1.00
****
F 0
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00
@@ -71,7 +71,7 @@ F 1 1.00
****
F 0
D 1 1.00
2.3960000 1.0000000
3.5000000 1.0000000
D 1 1.00
0.8750000 1.0000000
F 1 1.00

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