Basissatz 6-311G NPFUNC=3 DIFFS=.TRUE. für das H-Atom

Input-File:

!

! H atom

!

$CONTRL SCFTYP=ROHF MULT=2 RUNTYP=ENERGY $END

$SYSTEM TIMLIM=1000 MEMORY=5000000 $END

$BASIS GBASIS=N311 NGAUSS=6 NPFUNC=3 DIFFS=.TRUE. $END

$GUESS GUESS=HUCKEL $END

$DATA

H-Atom

C1

H 1.0 0.00000 0.00000 0.00000

$END

Aus dem Output-File:

ATOMIC BASIS SET

----------------

THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED

THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY

SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS

H

1 S 1 33.865000 0.255069 ( 0.025494)

1 S 2 5.094790 0.460109 ( 0.190373)

1 S 3 1.158790 0.678321 ( 0.852161)

2 S 4 0.325840 0.307371 ( 1.000000)

3 S 5 0.102741 0.129336 ( 1.000000)

4 S 6 0.036000 0.058903 ( 1.000000)

5 P 7 3.000000 5.627839 ( 1.000000)

6 P 8 0.750000 0.994871 ( 1.000000)

7 P 9 0.187500 0.175870 ( 1.000000)

TOTAL NUMBER OF SHELLS = 7

TOTAL NUMBER OF BASIS FUNCTIONS = 13

Man sieht, 7 Sorten (shells) von Basisfunktionen, 4 vom Typ s-AO, 3 vom Typ p-AO. Das erste s-AO wird durch drei Gaussfunktionen dargestellt, die anderen durch eine. Jede p-Funktion entspricht einem p_x-, p_y- und p_z-Teil, so dass sich insgesamt 13 Basisfunktionen ergeben.

------------

EIGENVECTORS

------------

1 2 3 4 5

-0.4998 0.0792 0.3629 0.3629 0.3629

A A A A A

1 H 1 S 0.237599 -0.084489 0.000000 0.000000 0.000000

2 H 1 S 0.506406 0.012956 0.000000 0.000000 0.000000

3 H 1 S 0.375218 -1.076603 0.000000 0.000000 0.000000

4 H 1 S 0.008363 1.659519 0.000000 0.000000 0.000000

5 H 1 X 0.000000 0.000000 0.009778 -0.009483 0.017047

6 H 1 Y 0.000000 0.000000 0.016473 -0.006198 -0.012897

7 H 1 Z 0.000000 0.000000 0.010447 0.018649 0.004382

8 H 1 X 0.000000 0.000000 -0.034538 0.033496 -0.060213

9 H 1 Y 0.000000 0.000000 -0.058188 0.021894 0.045556

10 H 1 Z 0.000000 0.000000 -0.036903 -0.065872 -0.015477

11 H 1 X 0.000000 0.000000 0.465764 -0.451710 0.812007

12 H 1 Y 0.000000 0.000000 0.784693 -0.295253 -0.614342

13 H 1 Z 0.000000 0.000000 0.497649 0.888323 0.208714

6 7 8 9 10

0.4958 1.9105 1.9105 1.9105 2.6181

A A A A A

1 H 1 S -0.101473 0.000000 0.000000 0.000000 -1.586749

2 H 1 S -1.590490 0.000000 0.000000 0.000000 2.221475

3 H 1 S 2.698077 0.000000 0.000000 0.000000 -1.505535

4 H 1 S -1.218064 0.000000 0.000000 0.000000 0.531287

5 H 1 X 0.000000 -0.040097 -0.075261 -0.008871 0.000000

6 H 1 Y 0.000000 -0.075675 0.040298 0.000167 0.000000

7 H 1 Z 0.000000 0.004023 0.007908 -0.085276 0.000000

8 H 1 X 0.000000 0.597258 1.121041 0.132132 0.000000

9 H 1 Y 0.000000 1.127209 -0.600252 -0.002482 0.000000

10 H 1 Z 0.000000 -0.059926 -0.117788 1.270214 0.000000

11 H 1 X 0.000000 -0.311789 -0.585220 -0.068977 0.000000

12 H 1 Y 0.000000 -0.588440 0.313351 0.001296 0.000000

13 H 1 Z 0.000000 0.031283 0.061489 -0.663094 0.000000

11 12 13

8.5021 8.5021 8.5021

A A A

1 H 1 S 0.000000 0.000000 0.000000

2 H 1 S 0.000000 0.000000 0.000000

3 H 1 S 0.000000 0.000000 0.000000

4 H 1 S 0.000000 0.000000 0.000000

5 H 1 X -0.756827 0.993144 0.171904

6 H 1 Y 1.004935 0.760045 0.033319

7 H 1 Z 0.077405 -0.157065 1.248204

8 H 1 X 0.496224 -0.651169 -0.112711

9 H 1 Y -0.658899 -0.498334 -0.021846

10 H 1 Z -0.050752 0.102982 -0.818402

11 H 1 X -0.160798 0.211007 0.036523

12 H 1 Y 0.213512 0.161482 0.007079

13 H 1 Z 0.016446 -0.033371 0.265197