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QuantumPackage/data/basis/sto-3g_star

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Documentation in configure
2020-02-04 19:04:36 +01:00
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: STO-3G*
! Description: MBP Minimal Basis + Polarization on second row
! Role: orbital
! Version: 1 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
SODIUM
S 3
1 0.2507724300E+03 0.1543289673E+00
2 0.4567851117E+02 0.5353281423E+00
3 0.1236238776E+02 0.4446345422E+00
S 3
1 0.1204019274E+02 -0.9996722919E-01
2 0.2797881859E+01 0.3995128261E+00
3 0.9099580170E+00 0.7001154689E+00
S 3
1 0.1478740622E+01 -0.2196203690E+00
2 0.4125648801E+00 0.2255954336E+00
3 0.1614750979E+00 0.9003984260E+00
P 3
1 0.1204019274E+02 0.1559162750E+00
2 0.2797881859E+01 0.6076837186E+00
3 0.9099580170E+00 0.3919573931E+00
P 3
1 0.1478740622E+01 0.1058760429E-01
2 0.4125648801E+00 0.5951670053E+00
3 0.1614750979E+00 0.4620010120E+00
D 1
1 0.090000 1.000000
MAGNESIUM
S 3
1 0.2992374137E+03 0.1543289673E+00
2 0.5450646845E+02 0.5353281423E+00
3 0.1475157752E+02 0.4446345422E+00
S 3
1 0.1512182352E+02 -0.9996722919E-01
2 0.3513986579E+01 0.3995128261E+00
3 0.1142857498E+01 0.7001154689E+00
S 3
1 0.1395448293E+01 -0.2196203690E+00
2 0.3893265318E+00 0.2255954336E+00
3 0.1523797659E+00 0.9003984260E+00
P 3
1 0.1512182352E+02 0.1559162750E+00
2 0.3513986579E+01 0.6076837186E+00
3 0.1142857498E+01 0.3919573931E+00
P 3
1 0.1395448293E+01 0.1058760429E-01
2 0.3893265318E+00 0.5951670053E+00
3 0.1523797659E+00 0.4620010120E+00
D 1
1 0.090000 1.000000
ALUMINUM
S 3
1 0.3514214767E+03 0.1543289673E+00
2 0.6401186067E+02 0.5353281423E+00
3 0.1732410761E+02 0.4446345422E+00
S 3
1 0.1889939621E+02 -0.9996722919E-01
2 0.4391813233E+01 0.3995128261E+00
3 0.1428353970E+01 0.7001154689E+00
S 3
1 0.1395448293E+01 -0.2196203690E+00
2 0.3893265318E+00 0.2255954336E+00
3 0.1523797659E+00 0.9003984260E+00
P 3
1 0.1889939621E+02 0.1559162750E+00
2 0.4391813233E+01 0.6076837186E+00
3 0.1428353970E+01 0.3919573931E+00
P 3
1 0.1395448293E+01 0.1058760429E-01
2 0.3893265318E+00 0.5951670053E+00
3 0.1523797659E+00 0.4620010120E+00
D 1
1 0.390000 1.000000
SILICON
S 3
1 0.4077975514E+03 0.1543289673E+00
2 0.7428083305E+02 0.5353281423E+00
3 0.2010329229E+02 0.4446345422E+00
S 3
1 0.2319365606E+02 -0.9996722919E-01
2 0.5389706871E+01 0.3995128261E+00
3 0.1752899952E+01 0.7001154689E+00
S 3
1 0.1478740622E+01 -0.2196203690E+00
2 0.4125648801E+00 0.2255954336E+00
3 0.1614750979E+00 0.9003984260E+00
P 3
1 0.2319365606E+02 0.1559162750E+00
2 0.5389706871E+01 0.6076837186E+00
3 0.1752899952E+01 0.3919573931E+00
P 3
1 0.1478740622E+01 0.1058760429E-01
2 0.4125648801E+00 0.5951670053E+00
3 0.1614750979E+00 0.4620010120E+00
D 1
1 0.390000 1.000000
PHOSPHORUS
S 3
1 0.4683656378E+03 0.1543289673E+00
2 0.8531338559E+02 0.5353281423E+00
3 0.2308913156E+02 0.4446345422E+00
S 3
1 0.2803263958E+02 -0.9996722919E-01
2 0.6514182577E+01 0.3995128261E+00
3 0.2118614352E+01 0.7001154689E+00
S 3
1 0.1743103231E+01 -0.2196203690E+00
2 0.4863213771E+00 0.2255954336E+00
3 0.1903428909E+00 0.9003984260E+00
P 3
1 0.2803263958E+02 0.1559162750E+00
2 0.6514182577E+01 0.6076837186E+00
3 0.2118614352E+01 0.3919573931E+00
P 3
1 0.1743103231E+01 0.1058760429E-01
2 0.4863213771E+00 0.5951670053E+00
3 0.1903428909E+00 0.4620010120E+00
D 1
1 0.390000 1.000000
SULFUR
S 3
1 0.5331257359E+03 0.1543289673E+00
2 0.9710951830E+02 0.5353281423E+00
3 0.2628162542E+02 0.4446345422E+00
S 3
1 0.3332975173E+02 -0.9996722919E-01
2 0.7745117521E+01 0.3995128261E+00
3 0.2518952599E+01 0.7001154689E+00
S 3
1 0.2029194274E+01 -0.2196203690E+00
2 0.5661400518E+00 0.2255954336E+00
3 0.2215833792E+00 0.9003984260E+00
P 3
1 0.3332975173E+02 0.1559162750E+00
2 0.7745117521E+01 0.6076837186E+00
3 0.2518952599E+01 0.3919573931E+00
P 3
1 0.2029194274E+01 0.1058760429E-01
2 0.5661400518E+00 0.5951670053E+00
3 0.2215833792E+00 0.4620010120E+00
D 1
1 0.390000 1.000000
CHLORINE
S 3
1 0.6013456136E+03 0.1543289673E+00
2 0.1095358542E+03 0.5353281423E+00
3 0.2964467686E+02 0.4446345422E+00
S 3
1 0.3896041889E+02 -0.9996722919E-01
2 0.9053563477E+01 0.3995128261E+00
3 0.2944499834E+01 0.7001154689E+00
S 3
1 0.2129386495E+01 -0.2196203690E+00
2 0.5940934274E+00 0.2255954336E+00
3 0.2325241410E+00 0.9003984260E+00
P 3
1 0.3896041889E+02 0.1559162750E+00
2 0.9053563477E+01 0.6076837186E+00
3 0.2944499834E+01 0.3919573931E+00
P 3
1 0.2129386495E+01 0.1058760429E-01
2 0.5940934274E+00 0.5951670053E+00
3 0.2325241410E+00 0.4620010120E+00
D 1
1 0.390000 1.000000
ARGON
S 3
1 0.6744465184E+03 0.1543289673E+00
2 0.1228512753E+03 0.5353281423E+00
3 0.3324834945E+02 0.4446345422E+00
S 3
1 0.4516424392E+02 -0.9996722919E-01
2 0.1049519900E+02 0.3995128261E+00
3 0.3413364448E+01 0.7001154689E+00
S 3
1 0.2621366518E+01 -0.2196203690E+00
2 0.7313546050E+00 0.2255954336E+00
3 0.2862472356E+00 0.9003984260E+00
P 3
1 0.4516424392E+02 0.1559162750E+00
2 0.1049519900E+02 0.6076837186E+00
3 0.3413364448E+01 0.3919573931E+00
P 3
1 0.2621366518E+01 0.1058760429E-01
2 0.7313546050E+00 0.5951670053E+00
3 0.2862472356E+00 0.4620010120E+00
D 1
1 0.390000 1.000000
$END
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