I am not clear the corresponding relationship between seven subshells of f orbitals and the output in gaussian 09, and can anyone tell me where to find the answer?
Would you be more specific with your question? I guess from your question that you want to know how the notation in the basis set in Gaussian is related to the f-atomic orbitals of the H atom. Am i right?
Yes，I actually want to know how the notation in the basis set in Gaussian like f-3,f-2,...f3 is related to the f-atomic orbitals of the H atom. I have obtained a probable answer to this question. Thanks
Mr/Miss/Mrs Lan,
Please find how looks like a gaussian's output of a fast computing of Tb+, the f-AOs are given to a tabulated form:
-----------
Untitled-30
-----------
Symbolic Z-matrix:
Charge = 1 Multiplicity = 1
Tb 0 0. 0. 0.
------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
------------------------------------------------------------------------
1 1 Tb 0 0.000000 0.000000 0.000000
------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 65 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
...................................................................
------------------------------------------------------
-------------- VARIATIONAL PCM RESULTS -------------
------------------------------------------------------
(a.u.) = -823.248197
(a.u.) = -823.385168
(a.u.) = -823.385158
(a.u.) = -823.240643
(a.u.) = -823.384018
Total free energy in sol.
(with non electrost.terms) (a.u.) = -823.376621
------------------------------------------------------
(Unpol.Solute)-Solvent (kcal/mol) = -85.95
(Polar.Solute)-Solvent (kcal/mol) = -89.97
Solute Polarization (kcal/mol) = 4.74
Total Electrostatic (kcal/mol) = -85.23
------------------------------------------------------
Cavitation energy (kcal/mol) = 4.64
Dispersion energy (kcal/mol) = 0.00
Repulsion energy (kcal/mol) = 0.00
Total non electr. (kcal/mol) = 4.64
------------------------------------------------------
DeltaG (solv) (kcal/mol) = -80.59
------------------------------------------------------
Annihilation of the first spin contaminant:
S**2 before annihilation 2.8687, after 8.1620
..........................................
1
1 Tb 36.000000
Total atomic charges:
1
1 Tb 1.000000
Sum of Mulliken charges= 1.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 Tb 1.000000
Sum of Mulliken charges= 1.00000
Atomic-Atomic Spin Densities.
1
1 Tb 0.000000
Total atomic spin densities:
1
1 Tb 0.000000
Sum of Mulliken spin densities= 0.00000
Isotropic Fermi contact couplings:
1
1 Tb 42.919275
Electronic spatial extent (au): = 58.4984
Charge= 1.0000 electrons
Dipole moment (Debye):
X= 0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002
Quadrupole moment (Debye-Ang):
XX= -26.2620 YY= -26.2065 ZZ= -26.2145
XY= 0.0688 XZ= -0.0592 YZ= 0.0720
Octapole moment (Debye-Ang**2):
XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (Debye-Ang**3):
XXXX= -65.8142 YYYY= -65.7421 ZZZZ= -65.7315 XXXY= 0.0323
XXXZ= -0.0327 YYYX= 0.0463 YYYZ= 0.0361 ZZZX= -0.0254
ZZZY= 0.0511 XXYY= -21.9183 XXZZ= -21.9366 YYZZ= -21.9252
XXYZ= 0.0223 YYXZ= -0.0292 ZZXY= 0.0173
N-N= 0.000000000000D+00 E-N=-1.913476209518D+03 KE= 4.553049500644D+02
......................................................................
NAO Atom No lang Type(AO) Occupancy
-------------------------------------------
1 Tb 1 s Cor( 4s) 2.00000
2 Tb 1 s Cor( 5s) 1.99988
3 Tb 1 s Val( 6s) 0.99995
4 Tb 1 s Ryd( 7s) 0.00001
5 Tb 1 s Ryd( 8s) 0.00001
6 Tb 1 s Ryd( 9s) 0.00000
7 Tb 1 s Ryd(10s) 0.00000
8 Tb 1 s Ryd(11s) 0.00000
9 Tb 1 s Ryd(12s) 0.00000
10 Tb 1 px Cor( 4p) 1.99982
11 Tb 1 px Cor( 5p) 1.96258
12 Tb 1 px Ryd( 6p) 0.00623
13 Tb 1 px Ryd( 7p) 0.00017
14 Tb 1 px Ryd( 9p) 0.00000
15 Tb 1 px Ryd( 8p) 0.00000
16 Tb 1 px Ryd(10p) 0.00000
17 Tb 1 px Ryd(11p) 0.00000
18 Tb 1 py Cor( 4p) 1.99991
19 Tb 1 py Cor( 5p) 1.94642
20 Tb 1 py Ryd( 6p) 0.00469
21 Tb 1 py Ryd( 7p) 0.00009
22 Tb 1 py Ryd( 8p) 0.00000
23 Tb 1 py Ryd( 9p) 0.00000
24 Tb 1 py Ryd(10p) 0.00000
25 Tb 1 py Ryd(11p) 0.00000
26 Tb 1 pz Cor( 4p) 1.99993
27 Tb 1 pz Cor( 5p) 1.94646
28 Tb 1 pz Ryd( 6p) 0.00495
29 Tb 1 pz Ryd( 7p) 0.00007
30 Tb 1 pz Ryd( 8p) 0.00000
31 Tb 1 pz Ryd( 9p) 0.00000
32 Tb 1 pz Ryd(10p) 0.00000
33 Tb 1 pz Ryd(11p) 0.00000
34 Tb 1 dxy Cor( 4d) 2.00000
35 Tb 1 dxy Ryd( 5d) 0.00003
36 Tb 1 dxy Ryd( 6d) 0.00000
37 Tb 1 dxy Ryd( 7d) 0.00000
38 Tb 1 dxz Cor( 4d) 2.00000
39 Tb 1 dxz Ryd( 5d) 0.00003
40 Tb 1 dxz Ryd( 6d) 0.00000
41 Tb 1 dxz Ryd( 7d) 0.00000
42 Tb 1 dyz Cor( 4d) 2.00000
43 Tb 1 dyz Ryd( 5d) 0.00005
44 Tb 1 dyz Ryd( 7d) 0.00000
45 Tb 1 dyz Ryd( 6d) 0.00000
46 Tb 1 dx2y2 Cor( 4d) 2.00000
47 Tb 1 dx2y2 Ryd( 5d) 0.00003
48 Tb 1 dx2y2 Ryd( 6d) 0.00000
49 Tb 1 dx2y2 Ryd( 7d) 0.00000
50 Tb 1 dz2 Cor( 4d) 2.00000
51 Tb 1 dz2 Ryd( 5d) 0.00002
52 Tb 1 dz2 Ryd( 7d) 0.00000
53 Tb 1 dz2 Ryd( 6d) 0.00000
54 Tb 1 f(0) Val( 4f) 1.05007
55 Tb 1 f(0) Ryd( 5f) 0.00011
56 Tb 1 f(0) Ryd( 6f) 0.00001
57 Tb 1 f(C1) Val( 4f) 1.70299
58 Tb 1 f(C1) Ryd( 5f) 0.00012
59 Tb 1 f(C1) Ryd( 6f) 0.00001
60 Tb 1 f(S1) Val( 4f) 1.13440
61 Tb 1 f(S1) Ryd( 5f) 0.00006
62 Tb 1 f(S1) Ryd( 6f) 0.00001
63 Tb 1 f(C2) Val( 4f) 1.71983
64 Tb 1 f(C2) Ryd( 5f) 0.00019
65 Tb 1 f(C2) Ryd( 6f) 0.00001
66 Tb 1 f(S2) Val( 4f) 0.94293
67 Tb 1 f(S2) Ryd( 5f) 0.00011
68 Tb 1 f(S2) Ryd( 6f) 0.00001
69 Tb 1 f(C3) Val( 4f) 1.25256
70 Tb 1 f(C3) Ryd( 5f) 0.00013
71 Tb 1 f(C3) Ryd( 6f) 0.00001
72 Tb 1 f(S3) Val( 4f) 1.32506
73 Tb 1 f(S3) Ryd( 5f) 0.00005
74 Tb 1 f(S3) Ryd( 6f) 0.00001
[ 28 electrons found in the effective core potential]
...........................................................
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
Tb 1 [core]6s( 1.00)4f( 9.13)6p( 0.02)
***************************************************
******* Alpha spin orbitals *******
***************************************************
.................................................................
NAO Atom No lang Type(AO) Occupancy Energy
---------------------------------------------------------
1 Tb 1 s Cor( 4s) 1.00000 -13.72969
2 Tb 1 s Val( 5s) 0.99991 -1.85467
3 Tb 1 s Cor( 6s) 0.99995 -0.12771
4 Tb 1 s Ryd( 8s) 0.00000 5.27614
5 Tb 1 s Ryd( 9s) 0.00000 9.99183
6 Tb 1 s Ryd(10s) 0.00000 109.64266
7 Tb 1 s Ryd( 7s) 0.00000 0.99521
8 Tb 1 s Ryd(11s) 0.00000 139.92994
9 Tb 1 s Ryd(12s) 0.00000 248.89615
10 Tb 1 px Cor( 5p) 0.99988 -2.73178
11 Tb 1 px Cor( 4p) 0.96827 -7.98110
12 Tb 1 px Ryd(11p) 0.00193 45.96643
13 Tb 1 px Ryd( 6p) 0.00010 0.39083
14 Tb 1 px Ryd( 7p) 0.00000 0.61869
15 Tb 1 px Ryd( 8p) 0.00000 2.17378
16 Tb 1 px Ryd( 9p) 0.00000 3.97631
17 Tb 1 px Ryd(10p) 0.00000 4.18312
18 Tb 1 py Cor( 5p) 0.99996 -2.75226
19 Tb 1 py Cor( 4p) 0.98157 -8.02606
20 Tb 1 py Ryd(11p) 0.00313 45.92526
21 Tb 1 py Ryd( 6p) 0.00004 0.38465
22 Tb 1 py Ryd( 7p) 0.00000 0.61693
23 Tb 1 py Ryd( 8p) 0.00000 2.16788
24 Tb 1 py Ryd( 9p) 0.00000 3.96473
25 Tb 1 py Ryd(10p) 0.00000 4.18046
26 Tb 1 pz Cor( 5p) 0.99995 -2.75546
27 Tb 1 pz Cor( 4p) 0.95770 -8.00727
28 Tb 1 pz Ryd(11p) 0.00105 45.91900
29 Tb 1 pz Ryd( 6p) 0.00004 0.38542
30 Tb 1 pz Ryd( 7p) 0.00000 0.61704
31 Tb 1 pz Ryd( 8p) 0.00000 2.16798
32 Tb 1 pz Ryd( 9p) 0.00000 3.97628
33 Tb 1 pz Ryd(10p) 0.00000 4.17238
34 Tb 1 dxy Cor( 4d) 1.00000 -5.13467
35 Tb 1 dxy Ryd( 5d) 0.00000 0.71592
36 Tb 1 dxy Ryd( 7d) 0.00000 5.75038
37 Tb 1 dxy Ryd( 6d) 0.00000 1.72913
38 Tb 1 dxz Cor( 4d) 1.00000 -5.14135
39 Tb 1 dxz Ryd( 5d) 0.00003 0.71446
40 Tb 1 dxz Ryd( 7d) 0.00000 5.74904
41 Tb 1 dxz Ryd( 6d) 0.00000 1.72907
42 Tb 1 dyz Cor( 4d) 1.00000 -5.18819
43 Tb 1 dyz Ryd( 5d) 0.00005 0.69673
44 Tb 1 dyz Ryd( 7d) 0.00000 5.72846
45 Tb 1 dyz Ryd( 6d) 0.00000 1.72612
46 Tb 1 dx2y2 Cor( 4d) 1.00000 -5.13539
47 Tb 1 dx2y2 Ryd( 5d) 0.00003 0.71592
48 Tb 1 dx2y2 Ryd( 7d) 0.00000 5.75040
49 Tb 1 dx2y2 Ryd( 6d) 0.00000 1.72911
50 Tb 1 dz2 Cor( 4d) 1.00000 -5.16282
51 Tb 1 dz2 Ryd( 5d) 0.00002 0.70576
52 Tb 1 dz2 Ryd( 7d) 0.00000 5.73897
53 Tb 1 dz2 Ryd( 6d) 0.00000 1.72765
54 Tb 1 f(0) Val( 4f) 0.25157 -0.22527
55 Tb 1 f(0) Ryd( 5f) 0.00004 1.30190
56 Tb 1 f(0) Ryd( 6f) 0.00000 2.22372
57 Tb 1 f(C1) Val( 4f) 0.82392 -0.23459
58 Tb 1 f(C1) Ryd( 5f) 0.00009 1.13246
59 Tb 1 f(C1) Ryd( 6f) 0.00001 2.27860
60 Tb 1 f(S1) Val( 4f) 0.98164 -0.30194
61 Tb 1 f(S1) Ryd( 5f) 0.00005 1.12025
62 Tb 1 f(S1) Ryd( 6f) 0.00001 2.27013
63 Tb 1 f(C2) Val( 4f) 0.75097 -0.11959
64 Tb 1 f(C2) Ryd( 5f) 0.00011 1.04851
65 Tb 1 f(C2) Ryd( 6f) 0.00000 2.32159
66 Tb 1 f(S2) Val( 4f) 0.40190 -0.04090
67 Tb 1 f(S2) Ryd( 5f) 0.00003 1.05710
68 Tb 1 f(S2) Ryd( 6f) 0.00001 2.32626
69 Tb 1 f(C3) Val( 4f) 0.29776 -0.14662
70 Tb 1 f(C3) Ryd( 5f) 0.00004 1.21197
71 Tb 1 f(C3) Ryd( 6f) 0.00001 2.26422
72 Tb 1 f(S3) Val( 4f) 0.57819 -0.22297
73 Tb 1 f(S3) Ryd( 5f) 0.00002 1.19864
74 Tb 1 f(S3) Ryd( 6f) 0.00000 2.25589
......................................................................
Natural Population
--------------------------------------------------------
Effective Core 14.00000
Core 12.90729 ( 99.2868% of 13)
Valence 5.08587 (101.7173% of 5)
Natural Minimal Basis 31.99316 ( 99.9786% of 32)
Natural Rydberg Basis 0.00684 ( 0.0214% of 32)
--------------------------------------------------------
Atom No Natural Electron Configuration
----------------------------------------------------------------------------
Tb 1 [core]4f( 4.09)
...............................................................................
***************************************************
******* Beta spin orbitals *******
***************************************************
NATURAL POPULATIONS: Natural atomic orbital occupancies
NAO Atom No lang Type(AO) Occupancy Energy
---------------------------------------------------------
1 Tb 1 s Cor( 4s) 1.00000 -13.77225
2 Tb 1 s Cor( 5s) 0.99996 -1.86651
3 Tb 1 s Ryd( 6s) 0.00000 -0.05647
4 Tb 1 s Val( 8s) 0.00000 5.41694
5 Tb 1 s Ryd( 9s) 0.00000 10.01564
6 Tb 1 s Ryd(10s) 0.00000 109.59033
7 Tb 1 s Ryd( 7s) 0.00000 1.02380
8 Tb 1 s Ryd(11s) 0.00000 139.97847
9 Tb 1 s Ryd(12s) 0.00000 248.96425
10 Tb 1 px Cor( 5p) 0.99993 -2.77328
11 Tb 1 px Cor( 4p) 0.99431 -8.07000
12 Tb 1 px Ryd(11p) 0.00430 45.86610
13 Tb 1 px Ryd( 6p) 0.00007 0.40406
14 Tb 1 px Ryd( 7p) 0.00000 0.65095
15 Tb 1 px Ryd( 8p) 0.00000 2.18299
16 Tb 1 px Ryd( 9p) 0.00000 3.96383
17 Tb 1 px Ryd(10p) 0.00000 4.20237
18 Tb 1 py Cor( 5p) 0.99995 -2.76491
19 Tb 1 py Cor( 4p) 0.96485 -8.04562
20 Tb 1 py Ryd(11p) 0.00157 45.89358
21 Tb 1 py Ryd( 6p) 0.00004 0.40738
22 Tb 1 py Ryd( 7p) 0.00000 0.65202
23 Tb 1 py Ryd( 8p) 0.00000 2.18772
24 Tb 1 py Ryd( 9p) 0.00000 3.96909
25 Tb 1 py Ryd(10p) 0.00000 4.20329
26 Tb 1 pz Cor( 5p) 0.99997 -2.75939
27 Tb 1 pz Cor( 4p) 0.98876 -8.02397
28 Tb 1 pz Ryd(11p) 0.00390 45.90559
29 Tb 1 pz Ryd( 6p) 0.00003 0.40904
30 Tb 1 pz Ryd( 7p) 0.00000 0.65260
31 Tb 1 pz Ryd( 8p) 0.00000 2.18290
32 Tb 1 pz Ryd( 9p) 0.00000 3.98193
33 Tb 1 pz Ryd(10p) 0.00000 4.19620
34 Tb 1 dxy Cor( 4d) 1.00000 -5.21883
35 Tb 1 dxy Ryd( 5d) 0.00002 0.68765
36 Tb 1 dxy Ryd( 7d) 0.00000 5.71584
37 Tb 1 dxy Ryd( 6d) 0.00000 1.74467
38 Tb 1 dxz Cor( 4d) 1.00000 -5.20620
39 Tb 1 dxz Ryd( 5d) 0.00000 0.69286
40 Tb 1 dxz Ryd( 7d) 0.00000 5.72209
41 Tb 1 dxz Ryd( 6d) 0.00000 1.74557
42 Tb 1 dyz Cor( 4d) 1.00000 -5.17214
43 Tb 1 dyz Ryd( 5d) 0.00000 0.70380
44 Tb 1 dyz Ryd( 7d) 0.00000 5.73426
45 Tb 1 dyz Ryd( 6d) 0.00000 1.74718
46 Tb 1 dx2y2 Cor( 4d) 1.00000 -5.21685
47 Tb 1 dx2y2 Ryd( 5d) 0.00000 0.68867
48 Tb 1 dx2y2 Ryd( 7d) 0.00000 5.71713
49 Tb 1 dx2y2 Ryd( 6d) 0.00000 1.74482
50 Tb 1 dz2 Cor( 4d) 1.00000 -5.19819
51 Tb 1 dz2 Ryd( 5d) 0.00001 0.69377
52 Tb 1 dz2 Ryd( 7d) 0.00000 5.72219
53 Tb 1 dz2 Ryd( 6d) 0.00000 1.74548
54 Tb 1 f(0) Val( 4f) 0.79850 -0.42173
55 Tb 1 f(0) Ryd( 5f) 0.00007 1.28327
56 Tb 1 f(0) Ryd( 6f) 0.00001 2.22572
57 Tb 1 f(C1) Val( 4f) 0.87907 -0.25795
58 Tb 1 f(C1) Ryd( 5f) 0.00003 1.13879
59 Tb 1 f(C1) Ryd( 6f) 0.00000 2.29049
60 Tb 1 f(S1) Val( 4f) 0.15276 -0.06544
61 Tb 1 f(S1) Ryd( 5f) 0.00001 1.16289
62 Tb 1 f(S1) Ryd( 6f) 0.00000 2.30401
63 Tb 1 f(C2) Val( 4f) 0.96886 -0.21462
64 Tb 1 f(C2) Ryd( 5f) 0.00008 1.04334
65 Tb 1 f(C2) Ryd( 6f) 0.00000 2.32285
66 Tb 1 f(S2) Val( 4f) 0.54104 -0.10998
67 Tb 1 f(S2) Ryd( 5f) 0.00008 1.05584
68 Tb 1 f(S2) Ryd( 6f) 0.00000 2.33031
69 Tb 1 f(C3) Val( 4f) 0.95480 -0.35606
70 Tb 1 f(C3) Ryd( 5f) 0.00009 1.19079
71 Tb 1 f(C3) Ryd( 6f) 0.00000 2.26109
72 Tb 1 f(S3) Val( 4f) 0.74687 -0.29138
73 Tb 1 f(S3) Ryd( 5f) 0.00002 1.20146
74 Tb 1 f(S3) Ryd( 6f) 0.00001 2.26777
[ 14 electrons found in the effective core potential]
WARNING: 3 low occupancy (
Hi, Dr. Ivanova,
Thanks. I have find the order of basis functions within d and f shells as below,
3ZZ-RR,XZ,YZ,XX-YY,XY,ZZZ-ZRR,XZZ-XRR,YZZ-YRR,XXZ-YYZ,XYZ,XXX-XYY,XXY-YYY.
- Badges
- Science topic