Gaussian程序计算所用的重原子Stuttgart-RSC-1997基组汇总.docx

Gaussian程序计算所用的重原子Stuttgart-RSC-1997基组汇总

!BasisSetExchange

!Version0.10

!

!Basisset:StuttgartRSC1997

!Description:StuttgartRSC1997ECP+Valencebasis

!Role:orbital

!Version:0(DatafromtheoriginalBasisSetExchange)

K0

S31.00

8.22336200.1041450

3.7972110-0.4391580

1.33160700.0521910

S11.00

0.66628201.0000000

S11.00

0.27280701.0000000

S11.00

0.03709201.0000000

S11.00

0.01654301.0000000

P31.00

21.6056700-0.0117370

1.1002120-0.4076750

0.5043450-0.3332920

P11.00

0.31786901.0000000

P11.00

0.14815001.0000000

P11.00

0.02213901.0000000

****

K0

K-ECP410

gpotential

1

21.0000000000.000000000

s-gpotential

1

26.84380700092.252639000

p-gpotential

1

24.21785700023.498035000

d-gpotential

1

26.497537000-7.315420000

f-gpotential

1

26.123613000-3.858320000

Ca0

S31.00

12.30752100.0587400

4.3931510-0.4013440

0.93797500.5928750

S11.00

0.42168801.0000000

S11.00

0.05801701.0000000

S11.00

0.02322201.0000000

P31.00

5.9742860-0.0823020

1.56740600.3465110

0.65624200.5601470

P11.00

0.25849801.0000000

P11.00

0.08100001.0000000

P11.00

0.03000001.0000000

D31.00

7.23170000.0503600

1.96486900.1733430

0.62030300.3019780

D21.00

0.18126000.4380550

0.0491070