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    • Orbital Basis Sets
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Orbital Basis Sets
H
Li
Na
K
Rb
Cs
Fr
Be
Mg
Ca
Sr
Ba
Ra
Sc
Y
Ln
An
Ti
Zr
Hf
Rf
V
Nb
Ta
Db
Cr
Mo
W
Sg
Mn
Tc
Re
Bh
Fe
Ru
Os
Hs
Co
Rh
Ir
Mt
Ni
Pd
Pt
Ds
Cu
Ag
Au
Rg
Zn
Cd
Hg
Cn
B
Al
Ga
In
Tl
Nh
C
Si
Ge
Sn
Pb
Fl
N
P
As
Sb
Bi
Mc
O
S
Se
Te
Po
Lv
F
Cl
Br
I
At
Ts
He
Ne
Ar
Kr
Xe
Rn
Og
La
Ac
Ce
Th
Pr
Pa
Nd
U
Pm
Np
Sm
Pu
Eu
Am
Gd
Cm
Tb
Bk
Dy
Cf
Ho
Es
Er
Fm
Tm
Md
Yb
No
Lu
Lr
Basis Name Basis Details
uiglo-ii* [5s1p]
uiglo-iii* [6s2p]
upc-0* [3s]
upc-1* [4s1p]
upc-2* [6s2p1d]
upc-3* [9s4p2d1f]
upcS-0* [3s]
upcS-1* [4s2p]
upcS-2* [6s3p1d]
upcS-3* [9s5p2d1f]
upcJ-0* [5s]
upcJ-1* [6s2p]
upcJ-2* [8s3p2d]
upcJ-3* [11s5p3d1f]
ucc-pvdz* [4s1p]
ucc-pvtz* [5s2p1d]
ucc-pvqz* [6s3p2d1f]
aug-ucc-pvdz* [5s2p]
aug-ucc-pvtz* [6s3p2d]
aug-ucc-pvqz* [7s4p3d2f]
dyall-vdz* [6s1p]
dyall-vtz* [9s2p1d]
dyall-vqz* [11s3p2d1f]
dyall-aug-vdz* [7s2p]
dyall-aug-vtz* [10s3p2d]
dyall-aug-vqz* [12s4p3d2f]
dyall-cvdz* [6s1p]
dyall-cvtz* [9s2p1d]
dyall-cvqz* [11s3p2d1f]
dyall-aug-cvdz* [7s2p]
dyall-aug-cvtz* [10s3p2d]
dyall-aug-cvqz* [12s4p3d2f]
* uncontracted form
Basis Name Basis Details
upcS-0* [3s]
upcS-1* [4s2p]
upcS-2* [6s3p1d]
upcS-3* [9s5p2d1f]
ucc-pvdz* [4s1p]
ucc-pvtz* [6s2p1d]
ucc-pvqz* [7s3p2d1f]
aug-ucc-pvdz* [5s2p]
aug-ucc-pvtz* [7s3p2d]
aug-ucc-pvqz* [8s4p3d2f]
dyall-vdz* [6s1p]
dyall-vtz* [9s2p1d]
dyall-vqz* [11s3p2d1f]
dyall-aug-vdz* [7s2p]
dyall-aug-vtz* [10s3p2d]
dyall-aug-vqz* [12s4p3d2f]
dyall-cvdz* [6s1p]
dyall-cvtz* [9s2p1d]
dyall-cvqz* [11s3p2d1f]
dyall-aug-cvdz* [7s2p]
dyall-aug-cvtz* [10s3p2d]
dyall-aug-cvqz* [12s4p3d2f]
* uncontracted form
Basis Name Basis Details
uiglo-ii* [9s3p]
upcS-0* [5s2p]
upcS-1* [7s4p]
upcS-2* [10s5p1d]
upcS-3* [14s7p2d1f]
ucc-pvdz* [9s4p1d]
ucc-pvtz* [11s5p2d1f]
ucc-pvqz* [12s6p3d2f1g]
aug-ucc-pvdz* [10s5p2d]
aug-ucc-pvtz* [12s6p3d2f]
aug-ucc-pvqz* [13s7p4d3f2g]
dyall-vdz* [10s6p]
dyall-vtz* [14s8p2d]
dyall-vqz* [19s10p5d3f]
dyall-cvdz* [10s6p]
dyall-cvtz* [14s8p2d]
dyall-cvqz* [19s10p5d3f]
* uncontracted form
Basis Name Basis Details
upcS-0* [5s2p]
upcS-1* [7s4p]
upcS-2* [10s5p1d]
upcS-3* [14s7p2d1f]
ucc-pvdz* [9s4p1d]
ucc-pvtz* [11s5p2d1f]
ucc-pvqz* [12s6p3d2f1g]
aug-ucc-pvdz* [10s5p2d]
aug-ucc-pvtz* [12s6p3d2f]
aug-ucc-pvqz* [13s7p4d3f2g]
dyall-vdz* [10s6p1d]
dyall-vtz* [14s8p3d1f]
dyall-vqz* [19s10p6d4f1g]
dyall-cvdz* [10s6p1d]
dyall-cvtz* [14s8p3d1f]
dyall-cvqz* [19s10p6d4f1g]
* uncontracted form
Basis Name Basis Details
uiglo-ii* [9s5p1d]
uiglo-iii* [11s7p2d]
upcS-0* [5s4p]
upcS-1* [7s5p1d]
upcS-2* [10s7p2d1f]
upcS-3* [14s10p4d2f1g]
ucc-pvdz* [9s4p1d]
ucc-pvtz* [10s5p2d1f]
ucc-pvqz* [12s6p3d2f1g]
aug-ucc-pvdz* [10s5p2d]
aug-ucc-pvtz* [11s6p3d2f]
aug-ucc-pvqz* [13s7p4d3f2g]
dyall-vdz* [10s6p1d]
dyall-vtz* [14s8p2d1f]
dyall-vqz* [18s10p3d2f1g]
dyall-aug-vdz* [11s7p2d]
dyall-aug-vtz* [15s9p3d2f]
dyall-aug-vqz* [19s11p4d3f2g]
dyall-cvdz* [10s6p1d]
dyall-cvtz* [14s8p3d1f]
dyall-cvqz* [18s10p5d3f1g]
dyall-aug-cvdz* [11s7p2d]
dyall-aug-cvtz* [15s9p4d2f]
dyall-aug-cvqz* [19s11p6d4f2g]
* uncontracted form
Basis Name Basis Details
uiglo-ii* [9s5p1d]
uiglo-iii* [11s7p2d]
upc-0* [5s3p]
upc-1* [7s4p1d]
upc-2* [10s6p2d1f]
upc-3* [14s9p4d2f1g]
upcS-0* [5s4p]
upcS-1* [7s5p1d]
upcS-2* [10s7p2d1f]
upcS-3* [14s10p4d2f1g]
upcJ-0* [7s4p]
upcJ-1* [9s5p2d]
upcJ-2* [12s7p3d2f]
upcJ-3* [16s10p5d3f1g]
ucc-pvdz* [9s4p1d]
ucc-pvtz* [10s5p2d1f]
ucc-pvqz* [12s6p3d2f1g]
aug-ucc-pvdz* [10s5p2d]
aug-ucc-pvtz* [11s6p3d2f]
aug-ucc-pvqz* [13s7p4d3f2g]
dyall-vdz* [10s6p1d]
dyall-vtz* [14s8p2d1f]
dyall-vqz* [18s10p3d2f1g]
dyall-aug-vdz* [11s7p2d]
dyall-aug-vtz* [15s9p3d2f]
dyall-aug-vqz* [19s11p4d3f2g]
dyall-cvdz* [10s6p1d]
dyall-cvtz* [14s8p3d1f]
dyall-cvqz* [18s10p5d3f1g]
dyall-aug-cvdz* [11s7p2d]
dyall-aug-cvtz* [15s9p4d2f]
dyall-aug-cvqz* [19s11p6d4f2g]
* uncontracted form
Basis Name Basis Details
uiglo-ii* [9s5p1d]
uiglo-iii* [11s7p2d]
upc-0* [5s3p]
upc-1* [7s4p1d]
upc-2* [10s6p2d1f]
upc-3* [14s9p4d2f1g]
upcS-0* [5s4p]
upcS-1* [7s5p1d]
upcS-2* [10s7p2d1f]
upcS-3* [14s10p4d2f1g]
upcJ-0* [7s4p]
upcJ-1* [9s5p2d]
upcJ-2* [12s7p3d2f]
upcJ-3* [16s10p5d3f1g]
ucc-pvdz* [9s4p1d]
ucc-pvtz* [10s5p2d1f]
ucc-pvqz* [12s6p3d2f1g]
aug-ucc-pvdz* [10s5p2d]
aug-ucc-pvtz* [11s6p3d2f]
aug-ucc-pvqz* [13s7p4d3f2g]
dyall-vdz* [10s6p1d]
dyall-vtz* [14s8p2d1f]