NWChem/examples/rimp2/fit.lib

basis h_cc-pvdz-uncon
h s
 13.01000000 0.01968500
h s
 1.96200000 0.13797700
h s
 0.44460000 0.47814800
h s
 0.12200000 0.50124000
h s
 0.12200000 1.00000000
h p
 0.72700000 1.00000000
end
# d fn from most diffuse p*p
basis h_cc-pvdz-uncon-d
h s
 13.01000000 0.01968500
h s
 1.96200000 0.13797700
h s
 0.44460000 0.47814800
h s
 0.12200000 0.50124000
h s
 0.12200000 1.00000000
h p
 0.72700000 1.00000000
h d
 1.454      1.0
end
# p fn from most diffuse p*p
# d fn from most diffuse p*p
basis h_cc-pvdz-uncon-pd
h s
 13.01000000 0.01968500
h s
 1.96200000 0.13797700
h s
 0.44460000 0.47814800
h s
 0.12200000 0.50124000
h s
 0.12200000 1.00000000
h p
 0.72700000 1.00000000
h p
 1.454      1.0
h d
 1.454      1.0
end
# p fn from most diffuse p*p
# d fn from most diffuse p*p
# p fn from tighest s*p
basis h_cc-pvdz-uncon-2pd
h s
 13.01000000 0.01968500
h s
 1.96200000 0.13797700
h s
 0.44460000 0.47814800
h s
 0.12200000 0.50124000
h s
 0.12200000 1.00000000
h p
 0.72700000 1.00000000
h p
 1.454      1.0
h d
 1.454      1.0
h p
 13.737     1.0
end
# p fn from most diffuse p*p
# d fn from most diffuse p*p
# s fn from tighest s*s
basis h_cc-pvdz-uncon-spd
h s
 13.01000000 0.01968500
h s
 1.96200000 0.13797700
h s
 0.44460000 0.47814800
h s
 0.12200000 0.50124000
h s
 0.12200000 1.00000000
h p
 0.72700000 1.00000000
h p
 1.454      1.0
h d
 1.454      1.0
h s
 26.02      1.0
end
basis c_cc-pvdz-uncon
c s
 6665.00000000 0.00069200
c s
 1000.00000000 0.00532900
c s
 228.00000000 0.02707700
c s
 64.71000000 0.10171800
c s
 21.06000000 0.27474000
c s
 7.49500000 0.44856400
c s
 2.79700000 0.28507400
c s
 0.52150000 0.01520400
c s
 0.15960000 -0.00319100
c p
 9.43900000 0.03810900
c p
 2.00200000 0.20948000
c p
 0.54560000 0.50855700
c p
 0.15170000 0.46884200
c d
 0.55000000 1.00000000
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
basis c_cc-pvdz-uncon-df
c s
 6665.00000000 0.00069200
c s
 1000.00000000 0.00532900
c s
 228.00000000 0.02707700
c s
 64.71000000 0.10171800
c s
 21.06000000 0.27474000
c s
 7.49500000 0.44856400
c s
 2.79700000 0.28507400
c s
 0.52150000 0.01520400
c s
 0.15960000 -0.00319100
c p
 9.43900000 0.03810900
c p
 2.00200000 0.20948000
c p
 0.54560000 0.50855700
c p
 0.15170000 0.46884200
c d
 0.55000000 1.00000000
c d
 0.3034     1.0
c f
 1.1        1.0
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
# d fn from tighest p*p
basis c_cc-pvdz-uncon-2df
c s
 6665.00000000 0.00069200
c s
 1000.00000000 0.00532900
c s
 228.00000000 0.02707700
c s
 64.71000000 0.10171800
c s
 21.06000000 0.27474000
c s
 7.49500000 0.44856400
c s
 2.79700000 0.28507400
c s
 0.52150000 0.01520400
c s
 0.15960000 -0.00319100
c p
 9.43900000 0.03810900
c p
 2.00200000 0.20948000
c p
 0.54560000 0.50855700
c p
 0.15170000 0.46884200
c d
 0.55000000 1.00000000
c d
 0.3034     1.0
c f
 1.1        1.0
c d
 18.878     1.0
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
# d fn from most diffuse d*d
basis c_cc-pvdz-uncon-2df-a
c s
 6665.00000000 0.00069200
c s
 1000.00000000 0.00532900
c s
 228.00000000 0.02707700
c s
 64.71000000 0.10171800
c s
 21.06000000 0.27474000
c s
 7.49500000 0.44856400
c s
 2.79700000 0.28507400
c s
 0.52150000 0.01520400
c s
 0.15960000 -0.00319100
c p
 9.43900000 0.03810900
c p
 2.00200000 0.20948000
c p
 0.54560000 0.50855700
c p
 0.15170000 0.46884200
c d
 0.55000000 1.00000000
c d
 0.3034     1.0
c f
 1.1        1.0
c d
 1.1        1.0
end
# d fn from first three most significant p*p
# f fn from most diffuse d*d
basis c_cc-pvdz-uncon-3df-a
c s
 6665.00000000 0.00069200
c s
 1000.00000000 0.00532900
c s
 228.00000000 0.02707700
c s
 64.71000000 0.10171800
c s
 21.06000000 0.27474000
c s
 7.49500000 0.44856400
c s
 2.79700000 0.28507400
c s
 0.52150000 0.01520400
c s
 0.15960000 -0.00319100
c p
 9.43900000 0.03810900
c p
 2.00200000 0.20948000
c p
 0.54560000 0.50855700
c p
 0.15170000 0.46884200
c d
 0.55000000 1.00000000
c d
 0.3034     1.0
c f
 1.1        1.0
c d
 1.1        1.0
c d
 2.5476     1.0
end
# s & p half of most diffuse exponents
# d fn from first three most significant p*p
# f fn from most diffuse d*d
basis c_cc-pvdz-uncon-sp3df-a
c s
 6665.00000000 0.00069200
c s
 1000.00000000 0.00532900
c s
 228.00000000 0.02707700
c s
 64.71000000 0.10171800
c s
 21.06000000 0.27474000
c s
 7.49500000 0.44856400
c s
 2.79700000 0.28507400
c s
 0.52150000 0.01520400
c s
 0.15960000 -0.00319100
c p
 9.43900000 0.03810900
c p
 2.00200000 0.20948000
c p
 0.54560000 0.50855700
c p
 0.15170000 0.46884200
c d
 0.55000000 1.00000000
c d
 0.3034     1.0
c f
 1.1        1.0
c d
 1.1        1.0
c d
 2.5476     1.0
c s
 0.08       1.0
c p
 0.075      1.0
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
# s fn from tightest s*s
# p fn from tightest p*p
basis c_cc-pvdz-uncon-spdf
c s
 6665.00000000 0.00069200
c s
 1000.00000000 0.00532900
c s
 228.00000000 0.02707700
c s
 64.71000000 0.10171800
c s
 21.06000000 0.27474000
c s
 7.49500000 0.44856400
c s
 2.79700000 0.28507400
c s
 0.52150000 0.01520400
c s
 0.15960000 -0.00319100
c p
 9.43900000 0.03810900
c p
 2.00200000 0.20948000
c p
 0.54560000 0.50855700
c p
 0.15170000 0.46884200
c d
 0.55000000 1.00000000
c d
 0.3034     1.0
c f
 1.1        1.0
c s
 13330.0    1.0
c p
 18.878     1.0
end
basis o_cc-pvdz-uncon
o s
 11720.00000000 0.00071000
o s
 1759.00000000 0.00547000
o s
 400.80000000 0.02783700
o s
 113.70000000 0.10480000
o s
 37.03000000 0.28306200
o s
 13.27000000 0.44871900
o s
 5.02500000 0.27095200
o s
 1.01300000 0.01545800
o s
 0.30230000 -0.00258500
o p
 17.70000000 0.04301800
o p
 3.85400000 0.22891300
o p
 1.04600000 0.50872800
o p
 0.27530000 0.46053100
o d
 1.18500000 1.00000000
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
basis o_cc-pvdz-uncon-df
o s
 11720.00000000 0.00071000
o s
 1759.00000000 0.00547000
o s
 400.80000000 0.02783700
o s
 113.70000000 0.10480000
o s
 37.03000000 0.28306200
o s
 13.27000000 0.44871900
o s
 5.02500000 0.27095200
o s
 1.01300000 0.01545800
o s
 0.30230000 -0.00258500
o p
 17.70000000 0.04301800
o p
 3.85400000 0.22891300
o p
 1.04600000 0.50872800
o p
 0.27530000 0.46053100
o d
 1.18500000 1.00000000
o d
 0.5506     1.0
o f
 2.370      1.0
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
# d fn from tighest p*p
basis o_cc-pvdz-uncon-2df
o s
 11720.00000000 0.00071000
o s
 1759.00000000 0.00547000
o s
 400.80000000 0.02783700
o s
 113.70000000 0.10480000
o s
 37.03000000 0.28306200
o s
 13.27000000 0.44871900
o s
 5.02500000 0.27095200
o s
 1.01300000 0.01545800
o s
 0.30230000 -0.00258500
o p
 17.70000000 0.04301800
o p
 3.85400000 0.22891300
o p
 1.04600000 0.50872800
o p
 0.27530000 0.46053100
o d
 1.18500000 1.00000000
o d
 0.5506     1.0
o f
 2.370      1.0
o d
 35.4       1.0
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
# d fn from most diffuse d*d
basis o_cc-pvdz-uncon-2df-a
o s
 11720.00000000 0.00071000
o s
 1759.00000000 0.00547000
o s
 400.80000000 0.02783700
o s
 113.70000000 0.10480000
o s
 37.03000000 0.28306200
o s
 13.27000000 0.44871900
o s
 5.02500000 0.27095200
o s
 1.01300000 0.01545800
o s
 0.30230000 -0.00258500
o p
 17.70000000 0.04301800
o p
 3.85400000 0.22891300
o p
 1.04600000 0.50872800
o p
 0.27530000 0.46053100
o d
 1.18500000 1.00000000
o d
 0.5506     1.0
o f
 2.370      1.0
o d
 2.370      1.0
end
# d fn from three most important p*p
# f fn from most diffuse d*d
basis o_cc-pvdz-uncon-3df-a
o s
 11720.00000000 0.00071000
o s
 1759.00000000 0.00547000
o s
 400.80000000 0.02783700
o s
 113.70000000 0.10480000
o s
 37.03000000 0.28306200
o s
 13.27000000 0.44871900
o s
 5.02500000 0.27095200
o s
 1.01300000 0.01545800
o s
 0.30230000 -0.00258500
o p
 17.70000000 0.04301800
o p
 3.85400000 0.22891300
o p
 1.04600000 0.50872800
o p
 0.27530000 0.46053100
o d
 1.18500000 1.00000000
o d
 0.5506     1.0
o f
 2.370      1.0
o d
 2.370      1.0
o d
 4.900      1.0
end
# diffuse s & p at 1/2 lowest exponent
# d fn from three most important p*p
# f fn from most diffuse d*d
basis o_cc-pvdz-uncon-sp3df-a
o s
 11720.00000000 0.00071000
o s
 1759.00000000 0.00547000
o s
 400.80000000 0.02783700
o s
 113.70000000 0.10480000
o s
 37.03000000 0.28306200
o s
 13.27000000 0.44871900
o s
 5.02500000 0.27095200
o s
 1.01300000 0.01545800
o s
 0.30230000 -0.00258500
o p
 17.70000000 0.04301800
o p
 3.85400000 0.22891300
o p
 1.04600000 0.50872800
o p
 0.27530000 0.46053100
o d
 1.18500000 1.00000000
o d
 0.5506     1.0
o f
 2.370      1.0
o d
 2.370      1.0
o d
 4.900      1.0
o s
 0.15       1.0
o p
 0.135      1.0
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
# s fn from tightest s*s
# p fn from tightest p*p
basis o_cc-pvdz-uncon-spdf
o s
 11720.00000000 0.00071000
o s
 1759.00000000 0.00547000
o s
 400.80000000 0.02783700
o s
 113.70000000 0.10480000
o s
 37.03000000 0.28306200
o s
 13.27000000 0.44871900
o s
 5.02500000 0.27095200
o s
 1.01300000 0.01545800
o s
 0.30230000 -0.00258500
o p
 17.70000000 0.04301800
o p
 3.85400000 0.22891300
o p
 1.04600000 0.50872800
o p
 0.27530000 0.46053100
o d
 1.18500000 1.00000000
o d
 0.5506     1.0
o f
 2.370      1.0
o s
 23440.0    1.0
o p
 35.4       1.0
end
basis f_cc-pvdz-uncon
f s
 14710.00000000 0.00072100
f s
 2207.00000000 0.00555300
f s
 502.80000000 0.02826700
f s
 142.60000000 0.10644400
f s
 46.47000000 0.28681400
f s
 16.70000000 0.44864100
f s
 6.35600000 0.26476100
f s
 1.31600000 0.01533300
f s
 0.38970000 -0.00233200
f p
 22.67000000 0.04487800
f p
 4.97700000 0.23571800
f p
 1.34700000 0.50852100
f p
 0.34710000 0.45812000
f d
 1.64000000 1.00000000
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
basis f_cc-pvdz-uncon-df
f s
 14710.00000000 0.00072100
f s
 2207.00000000 0.00555300
f s
 502.80000000 0.02826700
f s
 142.60000000 0.10644400
f s
 46.47000000 0.28681400
f s
 16.70000000 0.44864100
f s
 6.35600000 0.26476100
f s
 1.31600000 0.01533300
f s
 0.38970000 -0.00233200
f p
 22.67000000 0.04487800
f p
 4.97700000 0.23571800
f p
 1.34700000 0.50852100
f p
 0.34710000 0.45812000
f d
 1.64000000 1.00000000
f d
 0.6942     1.0
f f
 3.28       1.0
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
# d fn from tighest p*p
basis f_cc-pvdz-uncon-2df
f s
 14710.00000000 0.00072100
f s
 2207.00000000 0.00555300
f s
 502.80000000 0.02826700
f s
 142.60000000 0.10644400
f s
 46.47000000 0.28681400
f s
 16.70000000 0.44864100
f s
 6.35600000 0.26476100
f s
 1.31600000 0.01533300
f s
 0.38970000 -0.00233200
f p
 22.67000000 0.04487800
f p
 4.97700000 0.23571800
f p
 1.34700000 0.50852100
f p
 0.34710000 0.45812000
f d
 1.64000000 1.00000000
f d
 0.6942     1.0
f f
 3.28       1.0
f d
 45.34      1.0
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
# d fn from most diffuse d*d
basis f_cc-pvdz-uncon-2df-a
f s
 14710.00000000 0.00072100
f s
 2207.00000000 0.00555300
f s
 502.80000000 0.02826700
f s
 142.60000000 0.10644400
f s
 46.47000000 0.28681400
f s
 16.70000000 0.44864100
f s
 6.35600000 0.26476100
f s
 1.31600000 0.01533300
f s
 0.38970000 -0.00233200
f p
 22.67000000 0.04487800
f p
 4.97700000 0.23571800
f p
 1.34700000 0.50852100
f p
 0.34710000 0.45812000
f d
 1.64000000 1.00000000
f d
 0.6942     1.0
f f
 3.28       1.0
f d
 3.28       1.0
end
# d fn from three most important p*p
# f fn from most diffuse d*d
basis f_cc-pvdz-uncon-3df-a
f s
 14710.00000000 0.00072100
f s
 2207.00000000 0.00555300
f s
 502.80000000 0.02826700
f s
 142.60000000 0.10644400
f s
 46.47000000 0.28681400
f s
 16.70000000 0.44864100
f s
 6.35600000 0.26476100
f s
 1.31600000 0.01533300
f s
 0.38970000 -0.00233200
f p
 22.67000000 0.04487800
f p
 4.97700000 0.23571800
f p
 1.34700000 0.50852100
f p
 0.34710000 0.45812000
f d
 1.64000000 1.00000000
f d
 0.6942     1.0
f f
 3.28       1.0
f d
 3.28       1.0
f d
 6.324      1.0
end
# s & p half of most diffuse in basis
# d fn from three most important p*p
# f fn from most diffuse d*d
basis f_cc-pvdz-uncon-sp3df-a
f s
 14710.00000000 0.00072100
f s
 2207.00000000 0.00555300
f s
 502.80000000 0.02826700
f s
 142.60000000 0.10644400
f s
 46.47000000 0.28681400
f s
 16.70000000 0.44864100
f s
 6.35600000 0.26476100
f s
 1.31600000 0.01533300
f s
 0.38970000 -0.00233200
f p
 22.67000000 0.04487800
f p
 4.97700000 0.23571800
f p
 1.34700000 0.50852100
f p
 0.34710000 0.45812000
f d
 1.64000000 1.00000000
f d
 0.6942     1.0
f f
 3.28       1.0
f d
 3.28       1.0
f d
 6.324      1.0
f s
 0.195      1.0
f p
 0.1735     1.0
end
# d fn from most diffuse p*p
# f fn from most diffuse d*d
# s fn from tightest s*s
# p fn from tightest p*p
basis f_cc-pvdz-uncon-spdf
f s
 14710.00000000 0.00072100
f s
 2207.00000000 0.00555300
f s
 502.80000000 0.02826700
f s
 142.60000000 0.10644400
f s
 46.47000000 0.28681400
f s
 16.70000000 0.44864100
f s
 6.35600000 0.26476100
f s
 1.31600000 0.01533300
f s
 0.38970000 -0.00233200
f p
 22.67000000 0.04487800
f p
 4.97700000 0.23571800
f p
 1.34700000 0.50852100
f p
 0.34710000 0.45812000
f d
 1.64000000 1.00000000
f d
 0.6942     1.0
f f
 3.28       1.0
f s
 29420.0    1.0
f p
 45.34      1.0
end