! Library of correlation consistent polarized valence basis sets
! Firefly 8.0.0 format
! Assembled by Slawomir Janicki.  Ver. 2013-Nov-05
!
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! Please read at least the top section of the comments before use                                 !
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!
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! For some atoms the Quadruple-ζ and augmentated Quadruple-ζ basis sets contain h-type functions. !
! Currently, Firefly 8.0.0 is not able to use h or higher fuctions.                               !
! These basis sets are included for use in future versions of Firefly.                            !
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!
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! Basis sets with relativistic pseudopotentials (-PP) and non-relativistic pseudopotentials       !
! (-PP-NR) use different ECPs. The exact type of ECP to use is marked next to the the element     !
! name and basis set name. The correct ECP needs to be pasted in the ECP section of the input     !
! file as described in the "Basis sets" section of the Firefly manual.                            !
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!
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! To use the same basis set for all atoms in the molecule:                                        !
!   - select the library file (*.lib) from the folder tree;                                       !
!   - follow the Firefly manual chapter "Using an External Basis Set File".                       !
! To use different bases for different atoms in the molecule:                                     !
!   - select the library files (*.lib) from the folder tree;                                      !
!   - follow the Firefly manual chapter "Specyfying a Basis Set in $DATA".                        !
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!
! Included families of basis sets (x=D, T, Q):
! cc-pVxZ          - Correlation Consistent Polarized Valence
! cc-pV(x+d)Z      - Correlation Consistent Polarized Valence + tight d
! cc-pCVxZ         - Correlation Consistent Polarized Core/Valence
! cc-pwCVxZ        - Correlation Consistent Polarized Weighted Core/Valence
! cc-pVxZ-PP       - Correlation Consistent Polarized Weighted Valence with Relativistic Pseudopotentials
! cc-pVxZ-PP-NR    - Correlation Consistent Polarized Valence with Non-relativistic Pseudopotentials
! cc-pwCVxZ-PP     - Correlation Consistent Polarized Weighted Core/Valence with Relativistic Pseudopotentials
!
! Augmentated basis sets listed below were included as published in referenced literature.
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! In addition, where augmentation schemes were published as including partial augmentation        !
! from the aug- basis sets the augmentation algorithms were extended to the elements for which    !
! the aug- sets were available.                                                                   !
! **Caveat emptor!** No actual calculations were performed with these basis sets and they are     !
! included here on experimental basis only!                                                       !
! Users are strongly encouraged to verify that these augmentation schemes are suitable for use.   !
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!
! Included schemes of augmentation with diffuse functions
! +                - Correlation Consistent Polarized basis sets 
!                      with s,p diffuse functions from 6-31+G on Li - Ar
! aug-             - Augmented Correlation Consistent Polarized basis sets
!                      x = D with s,p diffuse functions on H - He
!                            with s,p,d diffuse functions on Li - Kr
!                            with s,p,d,f diffuse functions on Y - Cd, I, Hf - Hg
!                      x = T with s,p,d diffuse functions on H - He
!                            with s,p,d,f diffuse functions on Li - Kr
!                            with s,p,d,f,g diffuse functions on Y - Cd, I, Hf - Hg
!                      x = Q with s,p,d,f diffuse functions on H - He
!                            with s,p,d,f,g diffuse functions on Li - Kr
!                            with s,p,d,f,g,h diffuse functions on Y - Cd, I, Hf - Hg
! maug-            - Minimally Augmented Correlation Consistent Polarized basis sets
!                      with s,p diffuse functions from aug- on Li - Cd, I, Hf - Hg
!                      x = D - identical to jun- on Li - Kr
!                              identical to may- on Y - Cd, I, Hf - Hg
!                      x = T - identical to may- on Li - Kr
!                              identical to apr- on Y - Cd, I, Hf - Hg
!                      x = Q - identical to apr- on Li - Kr
!                              identical to mar- on Y - Cd, I, Hf - Hg
! jul-             - Correlation Consistent Polarized basis sets with diffuse functions from aug-
!                            no diffuse functions on H, He
!                      x = D with s,p,d diffuse functions on Li - Kr
!                            with s,p,d,f diffuse functions on Y - Cd, I, Hf - Hg
!                      x = T with s,p,d,f diffuse functions on Li - Kr
!                            with s,p,d,f,g diffuse functions on Y - Cd, I, Hf - Hg
!                      x = Q with s,p,d,f,g diffuse functions on Li - Kr
!                            with s,p,d,f,g,h diffuse functions on Y - Cd, I, Hf - Hg
! jun-             - Correlation Consistent Polarized basis sets with diffuse functions from aug-
!                            no diffuse functions on H, He
!                      x = D with s,p diffuse functions on Li - Kr
!                            with s,p,d diffuse functions on Y - Cd, I, Hf - Hg
!                      x = T with s,p,d diffuse functions on Li - Kr
!                            with s,p,d,f diffuse functions on Y - Cd, I, Hf - Hg
!                      x = Q with s,p,d,f diffuse functions on Li - Kr
!                            with s,p,d,f,g diffuse functions on Y - Cd, I, Hf - Hg
! may-             - Correlation Consistent Polarized basis sets with diffuse functions from aug- 
!                            no diffuse functions on H, He
!                      x = D with s,p diffuse functions on Y - Cd, I, Hf - Hg
!                      x = T with s,p diffuse functions on Li - Kr
!                            with s,p,d diffuse functions on Y - Cd, I, Hf - Hg
!                      x = Q with s,p,d diffuse functions on Li - Kr
!                            with s,p,d,f diffuse functions on Y - Cd, I, Hf - Hg
! apr-             - Correlation Consistent Polarized basis sets with diffuse functions from aug- 
!                            no diffuse functions on H, He
!                      x = T with s,p diffuse functions on Y - Cd, I, Hf - Hg
!                      x = Q with s,p diffuse functions on Li - Kr
!                            with s,p,d diffuse functions on Y - Cd, I, Hf - Hg
! mar-             - Correlation Consistent Polarized basis sets with diffuse functions from aug- 
!                            no diffuse functions on H, He
!                      x = Q with s,p diffuse functions on Y - Cd, I, Hf - Hg
!
!  Set                 BASIS=name
! ------                --------
! cc-pVDZ             BASIS=cc-pVDZ
! cc-pVTZ             BASIS=cc-pVTZ
! cc-pVQZ             BASIS=cc-pVQZ 
!
! cc-pV(D+d)Z         BASIS=ccpVDdZ
! cc-pV(T+d)Z         BASIS=ccpVTdZ
! cc-pV(Q+d)Z         BASIS=ccpVQdZ
!
! cc-pCVDZ            BASIS=ccpCVDZ
! cc-pCVTZ            BASIS=ccpCVTZ
! cc-pCVQZ            BASIS=ccpCVQZ
!
! cc-pwCVDZ           BASIS=cpwCVDZ
! cc-pwCVTZ           BASIS=cpwCVTZ
! cc-pwCVQZ           BASIS=cpwCVQZ
!
! cc-pVDZ-PP          BASIS=cpVDZP
! cc-pVTZ-PP          BASIS=cpVTZP
! cc-pVQZ-PP          BASIS=cpVQZP 
!
! cc-pVDZ-PP-NR       BASIS=cpVDZN
! cc-pVTZ-PP-NR       BASIS=cpVTZN
!
! cc-pwCVDZ-PP        BASIS=pwCVDZP
! cc-pwCVTZ-PP        BASIS=pwCVTZP
! cc-pwCVQZ-PP        BASIS=pwCVQZP
!
!**************
!
! aug-cc-pVDZ         BASIS=acc-pVDZ
! aug-cc-pVTZ         BASIS=acc-pVTZ
! aug-cc-pVQZ         BASIS=acc-pVQZ
!
! aug-cc-pV(D+d)Z     BASIS=accpVDdZ
! aug-cc-pV(T+d)Z     BASIS=accpVTdZ
! aug-cc-pV(Q+d)Z     BASIS=accpVQdZ
!
! aug-cc-pCVDZ        BASIS=accpCVDZ
! aug-cc-pCVTZ        BASIS=accpCVTZ
! aug-cc-pCVQZ        BASIS=accpCVQZ
!
! aug-cc-pwCVDZ       BASIS=acpwCVDZ
! aug-cc-pwCVTZ       BASIS=acpwCVTZ
! aug-cc-pwCVQZ       BASIS=acpwCVQZ
!
! aug-cc-pVDZ-PP      BASIS=acpVDZP
! aug-cc-pVTZ-PP      BASIS=acpVTZP
! aug-cc-pVQZ-PP      BASIS=acpVQZP
!
! aug-cc-pVDZ-PP-NR   BASIS=acpVDZN
! aug-cc-pVTZ-PP-NR   BASIS=acpVTZN
!
! aug-cc-pCVDZ-PP     BASIS=acpCVDZP
! aug-cc-pCVTZ-PP     BASIS=acpCVTZP
! aug-cc-pCVQZ-PP     BASIS=acpCVQZP
!
! aug-cc-pwCVDZ-PP    BASIS=apwCVDZP
! aug-cc-pwCVTZ-PP    BASIS=apwCVTZP
! aug-cc-pwCVQZ-PP    BASIS=apwCVQZP
!
!**************
!
! cc-pVDZ+            BASIS=cc-pVDZ+
! cc-pVTZ+            BASIS=cc-pVTZ+
! cc-pVQZ+            BASIS=cc-pVQZ+
!
! cc-pV(D+d)Z+        BASIS=ccpVDdZ+
! cc-pV(T+d)Z+        BASIS=ccpVTdZ+
! cc-pV(Q+d)Z+        BASIS=ccpVQdZ+
!
! cc-pCVDZ+           BASIS=ccpCVDZ+
! cc-pCVTZ+           BASIS=ccpCVTZ+
! cc-pCVQZ+           BASIS=ccpCVQZ+
!
! cc-pwCVDZ+          BASIS=cpwCVDZ+
! cc-pwCVTZ+          BASIS=cpwCVTZ+
! cc-pwCVQZ+          BASIS=cpwCVQZ+
!
!**************
!
! jul-cc-pVDZ         BASIS=7cc-pVDZ
! jul-cc-pVTZ         BASIS=7cc-pVTZ
! jul-cc-pVQZ         BASIS=7cc-pVQZ
!
! jul-cc-pV(D+d)Z     BASIS=7ccpVDdZ
! jul-cc-pV(T+d)Z     BASIS=7ccpVTdZ
! jul-cc-pV(Q+d)Z     BASIS=7ccpVQdZ
!
! jul-cc-pCVDZ        BASIS=7ccpCVDZ
! jul-cc-pCVTZ        BASIS=7ccpCVTZ
! jul-cc-pCVQZ        BASIS=7ccpCVQZ
!
! jul-cc-pwCVDZ       BASIS=7cpwCVDZ
! jul-cc-pwCVTZ       BASIS=7cpwCVTZ
! jul-cc-pwCVQZ       BASIS=7cpwCVQZ
!
!**************
!
! jun-cc-pVDZ         BASIS=6cc-pVDZ
! jun-cc-pVTZ         BASIS=6cc-pVTZ
! jun-cc-pVQZ         BASIS=6cc-pVQZ
!
! jun-cc-pV(D+d)Z     BASIS=6ccpVDdZ
! jun-cc-pV(T+d)Z     BASIS=6ccpVTdZ
! jun-cc-pV(Q+d)Z     BASIS=6ccpVQdZ
!
! jun-cc-pCVDZ        BASIS=6ccpCVDZ
! jun-cc-pCVTZ        BASIS=6ccpCVTZ
! jun-cc-pCVQZ        BASIS=6ccpCVQZ
!
! jun-cc-pwCVDZ       BASIS=6cpwCVDZ
! jun-cc-pwCVTZ       BASIS=6cpwCVTZ
! jun-cc-pwCVQZ       BASIS=6cpwCVQZ
!
!**************
!
! may-cc-pVDZ         BASIS=5cc-pVDZ
! may-cc-pVTZ         BASIS=5cc-pVTZ
! may-cc-pVQZ         BASIS=5cc-pVQZ
!
! may-cc-pV(D+d)Z     BASIS=5ccpVDdZ
! may-cc-pV(T+d)Z     BASIS=5ccpVTdZ
! may-cc-pV(Q+d)Z     BASIS=5ccpVQdZ
!
! may-cc-pCVDZ        BASIS=5ccpCVDZ
! may-cc-pCVTZ        BASIS=5ccpCVTZ
! may-cc-pCVQZ        BASIS=5ccpCVQZ
!
! may-cc-pwCVDZ       BASIS=5cpwCVDZ
! may-cc-pwCVTZ       BASIS=5cpwCVTZ
! may-cc-pwCVQZ       BASIS=5cpwCVQZ
!
!**************
!
! apr-cc-pVTZ         BASIS=4cc-pVTZ
! apr-cc-pVQZ         BASIS=4cc-pVQZ
!
! apr-cc-pV(T+d)Z     BASIS=4ccpVTdZ
! apr-cc-pV(Q+d)Z     BASIS=4ccpVQdZ
!
! apr-cc-pCVTZ        BASIS=4ccpCVTZ
! apr-cc-pCVQZ        BASIS=4ccpCVQZ
!
! apr-cc-pwCVTZ       BASIS=4cpwCVTZ
! apr-cc-pwCVQZ       BASIS=4cpwCVQZ
!
!**************
!
! mar-cc-pVQZ         BASIS=3cc-pVQZ
!
! mar-cc-pV(Q+d)Z     BASIS=3ccpVQdZ
!
! mar-cc-pCVQZ        BASIS=3ccpCVQZ
!
! mar-cc-pwCVQZ       BASIS=3cpwCVQZ
!
!**************
!
! maug-cc-pVDZ        BASIS=maccpVDZ
! maug-cc-pVTZ        BASIS=maccpVTZ
! maug-cc-pVQZ        BASIS=maccpVQZ
!
! maug-cc-pV(D+d)Z    BASIS=mccpVDdZ
! maug-cc-pV(T+d)Z    BASIS=mccpVTdZ
! maug-cc-pV(Q+d)Z    BASIS=mccpVQdZ
!
! maug-cc-pCVDZ       BASIS=mccpCVDZ
! maug-cc-pCVTZ       BASIS=mccpCVTZ
! maug-cc-pCVQZ       BASIS=mccpCVQZ
!
! maug-cc-pwCVDZ      BASIS=mcpwCVDZ
! maug-cc-pwCVTZ      BASIS=mcpwCVTZ
! maug-cc-pwCVQZ      BASIS=mcpwCVQZ
!
