Basis Set References
An excellent review of the relationship between the
atomic basis used, and the accuracy with which various
molecular properties will be computed is:
E.R.Davidson, D.Feller Chem.Rev. 86, 681-696(1986).
STO-NG H-Ne Ref. 1 and 2
Na-Ar, Ref. 2 and 3 **
K,Ca,Ga-Kr Ref. 4
Rb,Sr,In-Xe Ref. 5
Sc-Zn,Y-Cd Ref. 6
1) W.J.Hehre, R.F.Stewart, J.A.Pople
J.Chem.Phys. 51, 2657-2664(1969).
2) W.J.Hehre, R.Ditchfield, R.F.Stewart, J.A.Pople
J.Chem.Phys. 52, 2769-2773(1970).
3) M.S.Gordon, M.D.Bjorke, F.J.Marsh, M.S.Korth
J.Am.Chem.Soc. 100, 2670-2678(1978).
** the valence scale factors for Na-Cl are taken
from this paper, rather than the "official"
Pople values in Ref. 2.
4) W.J.Pietro, B.A.Levi, W.J.Hehre, R.F.Stewart,
Inorg.Chem. 19, 2225-2229(1980).
5) W.J.Pietro, E.S.Blurock, R.F.Hout,Jr., W.J.Hehre, D.J.
DeFrees, R.F.Stewart Inorg.Chem. 20, 3650-3654(1980).
6) W.J.Pietro, W.J.Hehre J.Comput.Chem. 4, 241-251(1983).
MINI/MIDI H-Xe Ref. 9
9) "Gaussian Basis Sets for Molecular Calculations"
S.Huzinaga, J.Andzelm, M.Klobukowski, E.Radzio-Andzelm,
Y.Sakai, H.Tatewaki Elsevier, Amsterdam, 1984.
This book is referred to in certain circles as "the green
book" based on the color of its cover.
The MINI bases are three Gaussian expansions of each
atomic orbital. The exponents and contraction coefficients
are optimized for each element, and s and p exponents are
not constrained to be equal. As a result these bases give
much lower energies than does STO-3G. The valence MINI
orbitals of main group elements are scaled by factors
optimized by John Deisz at North Dakota State University.
Transition metal MINI bases are not scaled. The MIDI bases
are derived from the MINI sets by floating the outermost
primitive in each valence orbitals, and renormalizing the
remaining 2 gaussians. MIDI bases are not scaled by
GAMESS. The transition metal bases are taken from the
lowest SCF terms in the s**1,d**n
configurations.
3-21G H-Ne Ref. 10 (also 6-21G)
Na-Ar Ref. 11 (also 6-21G)
K,Ca,Ga-Kr,Rb,Sr,In-Xe Ref. 12
Sc-Zn Ref. 13
Y-Cd Ref. 14
10) J.S.Binkley, J.A.Pople, W.J.Hehre
J.Am.Chem.Soc. 102, 939-947(1980).
11) M.S.Gordon, J.S.Binkley, J.A.Pople, W.J.Pietro,
W.J.Hehre J.Am.Chem.Soc. 104, 2797-2803(1982).
12) K.D.Dobbs, W.J.Hehre J.Comput.Chem. 7,359-378(1986)
13) K.D.Dobbs, W.J.Hehre J.Comput.Chem. 8,861-879(1987)
14) K.D.Dobbs, W.J.Hehre J.Comput.Chem. 8,880-893(1987)
N-31G references for 4-31G 5-31G 6-31G
H 15 15 15
He 23 23 23
Li 19,24 19
Be 20,24 20
B 17 19
C-F 15 16 16
Ne 23 23
Na-Al 22
Si 21 **
P-Cl 18 22
Ar 22
K-Kr 26
15) R.Ditchfield, W.J.Hehre, J.A.Pople
J.Chem.Phys. 54, 724-728(1971).
16) W.J.Hehre, R.Ditchfield, J.A.Pople
J.Chem.Phys. 56, 2257-2261(1972).
17) W.J.Hehre, J.A.Pople J.Chem.Phys. 56, 4233-4234(1972).
18) W.J.Hehre, W.A.Lathan J.Chem.Phys. 56,5255-5257(1972).
19) J.D.Dill, J.A.Pople J.Chem.Phys. 62, 2921-2923(1975).
20) J.S.Binkley, J.A.Pople J.Chem.Phys. 66, 879-880(1977).
21) M.S.Gordon Chem.Phys.Lett. 76, 163-168(1980)
** - Note that the built in 6-31G basis for Si is
not that given by Pople in reference 22.
The Gordon basis gives a better wavefunction,
for a ROHF calculation in full atomic (Kh)
symmetry,
6-31G Energy virial
Gordon -288.828573 1.999978
Pople -288.828405 2.000280
See the input examples for how to run in Kh.
22) M.M.Francl, W.J.Pietro, W.J.Hehre, J.S.Binkley,
M.S.Gordon, D.J.DeFrees, J.A.Pople
J.Chem.Phys. 77, 3654-3665(1982).
23) Unpublished, copied out of GAUSSIAN82.
24) For Li and Be, 4-31G is actually a 5-21G expansion.
25) V.A.Rassolov, J.A.Pople, M.A.Ratner, T.L.Windus
J.Chem.Phys. 109, 1223-1229(1998)
26) A.V.Mitin, J.Baker, P.Pulay
J.Chem.Phys. 118, 7775-7782(2003) - not in GAMESS.
27) V.A.Rassolov, M.A.Ratner, J.A.Pople, P.C.Redfern,
L.A.Curtiss J.Comput.Chem. 22, 976-984(2001).
Note that reference 27 renames basis sets published earlier
as "6-31G*" in references 25 and 32. GAMESS was changed to
use the 6-31G* basis sets from reference 27 for K, Ca, and
Ga-Kr in September 2006. Sc-Zn remain those of ref. 25.
Extended basis sets
--> 6-311G
28) R.Krishnan, J.S.Binkley, R.Seeger, J.A.Pople
J.Chem.Phys. 72, 650-654(1980).
--> valence double zeta "DZV" sets:
"DH" basis - DZV for H, Li-Ne, Al-Ar
30) T.H.Dunning, Jr., P.J.Hay Chapter 1 in "Methods of
Electronic Structure Theory", H.F.Schaefer III, Ed.
Plenum Press, N.Y. 1977, pp 1-27.
Note that GAMESS uses inner/outer scale factors of
1.2 and 1.15 for DH's hydrogen (since at least 1983).
To get Thom's usual basis, scaled 1.2 throughout:
HYDROGEN 1.0 x, y, z
DH 0 1.2 1.2
DZV for K,Ca
31) J.-P.Blaudeau, M.P.McGrath, L.A.Curtiss, L.Radom
J.Chem.Phys. 107, 5016-5021(1997)
"BC" basis - DZV for Ga-Kr
32) R.C.Binning, Jr., L.A.Curtiss
J.Comput.Chem. 11, 1206-1216(1990)
Note, this basis set is available only by GBASIS=DZV, since
it is no longer considered to be the 6-31G substitute.
--> valence triple zeta "TZV" sets:
TZV for H,Li-Ne
40) T.H. Dunning, J.Chem.Phys. 55 (1971) 716-723.
TZV for Na-Ar - also known as the "MC" basis
41) A.D.McLean, G.S.Chandler
J.Chem.Phys. 72,5639-5648(1980).
TZV for K,Ca
42) A.J.H. Wachters, J.Chem.Phys. 52 (1970) 1033-1036.
(see Table VI, Contraction 3).
TZV for Sc-Zn (taken from HONDO 7)
This is Wachters' (14s9p5d) basis (ref 42) contracted
to (10s8p3d) with the following modifications
1. the most diffuse s removed;
2. additional s spanning 3s-4s region;
3. two additional p functions to describe the 4p;
4. (6d) contracted to (411) from ref 43,
except for Zn where Wachter's (5d)/[41]
and Hay's diffuse d are used.
43) A.K. Rappe, T.A. Smedley, and W.A. Goddard III,
J.Phys.Chem. 85 (1981) 2607-2611
Valence only basis sets (ECPs and MCPs)
SBKJC ECP, these are -31G splits for main group, bigger for
transition metals (available Li-Rn):
50) W.J.Stevens, H.Basch, M.Krauss
J.Chem.Phys. 81, 6026-6033 (1984)
51) W.J.Stevens, M.Krauss, H.Basch, P.G.Jasien
Can.J.Chem. 70, 612-630 (1992)
52) T.R.Cundari, W.J.Stevens
J.Chem.Phys. 98, 5555-5565(1993)
HW ECP, these are -21 splits (sp exponents not shared)
transition metals (not built in at present, although
they will work if you type them in):
53) P.J.Hay, W.R.Wadt J.Chem.Phys. 82, 270-283 (1985)
main group (available Na-Xe)
54) W.R.Wadt, P.J.Hay J.Chem.Phys. 82, 284-298 (1985)
see also
55) P.J.Hay, W.R.Wadt J.Chem.Phys. 82, 299-310 (1985)
Model core potentials (MCP):
To understand the model core potential formalism itself,
see the review articles
S.Huzinaga Can.J.Chem. 73, 619-628(1995)
M.Klobukowski, S.Huzinaga, Y.Sakai, in Computational
Chemistry: Reviews of current trends, volume 3, pp 49-74,
edited by J.Leszczynski, World Scientific, Singapore, 1999.
The MCP-xZP,MCP-AxZP,MCP-CxZP, MCP-ACxZP families:
60) Y.Sakai, E.Miyoshi, M.Klobukowski, S.Huzinaga,
"Model potentials for main group elements",
J. Chem. Phys. 106, 8084-8092 (1997).
61) E. Miyoshi, Y. Sakai, K. Tanaka, M. Masamura,
"Relativistic dsp-model core potentials for main group
elements in the fourth, fifth and sixth row
and their applications",
J. Mol. Struct. (THEOCHEM) 451, 73-79 (1998)
62) Y. Sakai, E. Miyoshi, H. Tatewaki,
"Model core potentials for the lanthanides",
J. Mol. Struct. (THEOCHEM) 451, 143-150 (1998)
63) E.Miyoshi, H.Mori, R.Hirayama, Y.Osanai, T.Noro,
H.Honda, M.Klobukowski
"Compact and efficient basis sets of s- and p-block
elements for model core potential method"
J.Chem.Phys. 122, 074104/1-8(2005)
64) M. Sekiya, T. Noro, Y. Osanai, E. Miyoshi, T. Koga,
"Relativistic Correlating Basis Sets for Lanthanide
Atoms from Ce to Lu",
J. Comput. Chem. 27, 463 (2006)
65) H. Anjima, S. Tsukamoto, H. Mori, H. Mine,
M. Klobukowski, E. Miyoshi,
"Revised Model Core Potentials of s-Block Elements",
J. Comput. Chem. 28, 2424-2430 (2007)
66) Y. Osanai, M. S. Mon, T. Noro, H. Mori,
H. Nakashima, M. Klobukowski, E. Miyoshi,
"Revised model core potentials for first-row
transition-metal atoms from Sc to Zn",
Chem. Phys. Lett. 452, 210-214 (2008)
67) Y. Osanai, E. Soejima, T. Noro, H. Mori, M. Ma San,
M. Klobukowski, E. Miyoshi,
"Revised model core potentials for second-row
transition metal atoms from Y to Cd",
Chem. Phys. Lett. 463, 230-234 (2008)
68) H. Mori, K. Ueno-Noto, Y. Osanai, T. Noro, T. Fujiwara,
M. Klobukowski, E. Miyoshi,
"Revised model core potentials for third-row
transition-metal atoms from Lu to Hg",
Chem. Phys. Lett. 476, 317-322 (2009)
the iMCP (improved model core families) are:
71) C.C.Lovallo, M.Klobukowski
J.Comput.Chem. 24, 1009-10015(2003)
72) C.C.Lovallo, M.Klobukowski
J.Comput.Chem. 25, 1206-1213(2004)
the ZFK (Zeng, Fedorov, Klobukowski) family for sp block:
72) T.Zeng, D.G.Fedorov, M. Klobukowski
J.Chem.Phys. 133, 114107/1-11 (2010)
For additional information, see also
T.Zeng, D.G.Fedorov, M. Klobukowski
J.Chem.Phys. 131, 124109/1-17 (2009)
T.Zeng, D.G.Fedorov, M.Klobukowski
J.Chem.Phys. 132, 074102/1-15 (2010)
The MCP family, built into the $DATA group only:
75) Y.Sakai, E.Miyoshi, M.Klobukowski, S.Huzinaga,
"Model potentials for molecular calculations. I.
The sd-MP set for transition metal atoms Sc-Hg",
J. Comput. Chem. 8 (1987) 226-255.
76) Y.Sakai, E.Miyoshi, M.Klobukowski, S.Huzinaga,
"Model potentials for molecular calculations. II.
The spd-MP set for transition metal atoms Sc-Hg",
J. Comput. Chem. 8 (1987) 256-264.
77) Y.Sakai, E.Miyoshi, M.Klobukowski, S.Huzinaga,
"Model potentials for main group elements",
J. Chem. Phys. 106 (1997) 8084-8092.
78) E.Miyoshi, Y.Sakai, K.Tanaka, M.Masamura
"Relativistic dsp-Model Core Potentials for Main Group
Elements in the 4th, 5th, and 6th-Row and Applications"
J. Mol. Struct. (Theochem), 451 (1998) 73-79.
79) Y.Sakai, E.Miyoshi, H.Tatewaki
"Model Core Potentials for the Lanthanides"
J. Mol. Struct. (Theochem), 451 (1998) 143-150.
Systematic basis set families:
Polarization Consistent basis sets (PCseg-n):
The segmented contractions which are internally stored in
GAMESS are described in this paper:
81) F.Jensen, J.Chem.Theory Comp. 10, 1074-1085(2014)
Papers describing the older general contractions are:
F.Jensen J.Chem.Phys. 115, 9113-9125(2001).
erratum J.Chem.Phys. 116, 3502(2002).
F.Jensen J.Chem.Phys. 116, 7372-7379(2002).
F.Jensen J.Chem.Phys. 117, 9234-9240(2002).
F.Jensen J.Chem.Phys. 118, 2459-2463(2003).
F.Jensen, T.Helgaker J.Chem.Phys. 121, 3463-3470(2004).
F.Jensen, J. Phys. Chem. A 111, 11198-11204(2007)
F.Jensen, J. Chem. Phys. 136, 114107(2012)
F.Jensen, J. Chem. Phys. 138, 014107(2013)
Correlation Consistent bases (CCn, ACCn, etc.):
The GAMESS keyword and official names for these "Dunning-
style" basis sets are,
CCn=cc-pVnZ, ACCn=aug-cc-pVnZ, n=D,T,Q,5,...
CCnC=cc-pCVnZ, ACCnC=aug-cc-pCVnZ,
CCnWC=cc-pwCVnZ, ACCnWC=aug-cc-pwCVnZ (w=?omega?).
See $BASIS for important information about Al-Ar?s bases,
where the GAMESS keyword invokes ?tight d? (n+d) sets.
Please see the Pacific Northwest National Laboratory web
page http://www.emsl.pnl.gov/forms/basisform.html for
references to these basis sets. Kirk Peterson's very
thorough bibliography can be found at
http://tyr0.chem.wsu.edu/~kipeters/basis-bib.html
Sapporo (SPK) basis set family
first, the non-relativistic valence sets,
S1. H.Tatewaki, T.Koga J.Chem.Phys. 104, 8493(1996)
S2. H.Tatewaki, T.Koga, H.Takashima
Theoret.Chem.Acc. 96, 243(1997)
S3. T.Koga, H.Tatewaki, Y.Satoh
Theoret.Chem.Acc. 102, 105(1999)
S4. T.Koga, S.Yamamoto, T.Shimazaki, H.Tatewaki,
Theoret.Chem.Acc. 108, 41(2002)
then, the relativistic valence sets,
S6. T.Noro, M.Sekiya, T.Koga, S.L.Saito
Chem.Phys.Lett. 481, 229-233(2009)
core/valence relativistic and non-relativistic:
S7. T.Noro, M.Sekiya, T.Koga (main group)
Theoret.Chem.Acc. 131, 1124(2012)
S8. M.Sekiya, T.Noro, T.Koga, T.Shimuzaki (lanthanides)
Theoret.Chem.Acc. 131, 1247(2012)
Karlsruhe basis sets (group of Reinhart Ahlrichs)
91) A.Schaefer, H.Horn, R.Ahlrichs
J.Chem. Phys. 97,2571 (1992).
92) A.Schaefer, C.Huber, R.Ahlrichs
J.Chem. Phys. 100, 5829 (1994).
Polarization exponents:
STO-NG*
100) J.B.Collins, P. von R. Schleyer, J.S.Binkley,
J.A.Pople J.Chem.Phys. 64, 5142-5151(1976).
3-21G*. See also reference 12.
101) W.J.Pietro, M.M.Francl, W.J.Hehre, D.J.DeFrees, J.A.
Pople, J.S.Binkley J.Am.Chem.Soc. 104,5039-5048(1982)
6-31G* and 6-31G**. See also reference 22 above.
102) P.C.Hariharan, J.A.Pople
Theoret.Chim.Acta 28, 213-222(1973)
multiple polarization, and f functions
103) M.J.Frisch, J.A.Pople, J.S.Binkley J.Chem.Phys.
80, 3265-3269 (1984).
Anion diffuse functions:
3-21+G, 3-21++G, etc.
105) T.Clark, J.Chandrasekhar, G.W.Spitznagel, P. von R.
Schleyer J.Comput.Chem. 4, 294-301(1983)
106) G.W.Spitznagel, Diplomarbeit, Erlangen, 1982.
------------
STO-NG* means d orbitals are used on third row atoms only.
The original paper (ref 100) suggested z=0.09 for
Na and Mg, and z=0.39 for Al-Cl.
We prefer to use the same exponents as are used
in 3-21G* and 6-31G*, so we know we're looking
at changes in the sp basis, not the d exponent.
3-21G* means d orbitals on main group elements in the
third and higher periods. Not defined for the
transition metals, where there are p's already
in the basis. Except for alkalis and alkali
earths, the 4th and 5th row zetas are from
Huzinaga, et al. (ref 9). The exponents are
normally the same as for 6-31G*.
6-31G* means d orbitals on second and third row atoms.
We use Mark Gordon's z=0.395 for Silicon, as well
as his fully optimized sp basis (ref 21).
This is often written 6-31G(d) today.
For the first row transition metals, the *
means an f function is added. The transition
metal 3d 6-31G orbital is NOT of triple zeta
quality, and thus is probably not very accurate.
6-31G** means the same as 6-31G*, except that p functions
are added on hydrogens.
This is often written 6-31G(d,p) today.
6-311G** means p orbitals on H, and d orbitals elsewhere.
The exponents were derived from correlated atomic
states, and so are considerably tighter than the
polarizing functions used in 6-31G**, etc.
This is often written 6-311G(d,p) today.
The exponents for 6-31G* for C-F are disturbing, in
that each atom has exactly the same value. Dunning and Hay
(ref 30) have recommended a better set of exponents for
second row atoms and a slightly different value for H.
2p, 3p, 2d, 3p polarization sets are usually thought of
as arising from applying splitting factors to the 1p and 1d
values. For example, SPLIT2=2.0, 0.5 means to double and
halve the single value. The default values for SPLIT2 and
SPLIT3 are taken from reference 103, and were derived with
correlation in mind. The SPLIT2 values often produce a
higher (!) HF energy than the singly polarized run, because
the exponents are split too widely. SPLIT2=0.4,1.4 will
always lower the SCF energy (the values are the unpublished
personal preference of MWS), and for SPLIT3 we might
suggest 3.0,1.0,1/3.
With all this as background, we are ready to present
the tables of polarization exponents that are built into
GAMESS. Please note that the names associated with each
column are only generally descriptive. The column marked
"COMMON" is obtained from both Pople (mostly his 6-31G, but
using Gordon's value for Silicon) and Huzinaga (from the
"green book"). The exponents for K-Kr under "Dunning" are
from Curtiss, et al., not Thom Dunning, and so on. The
exponents are for d functions unless otherwise indicated.
Polarization exponents, chosen by POLAR= in $BASIS:
COMMON POPN31 POPN311 DUNNING HUZINAGA HONDO7
------ ------ ------- ------- -------- ------
H 1.1(p) 0.75(p) 1.0(p) 1.0(p) 1.0(p)
He 1.1(p) 0.75(p) 1.0(p) 1.0(p) 1.0(p)
Li 0.2 0.200 0.076(p)
Be 0.4 0.255 0.164(p) 0.32
B 0.6 0.401 0.70 0.388 0.50
C 0.8 0.626 0.75 0.600 0.72
N 0.8 0.913 0.80 0.864 0.98
O 0.8 1.292 0.85 1.154 1.28
F 0.8 1.750 0.90 1.496 1.62
Ne 0.8 2.304 1.00 1.888 2.00
Na 0.175 0.061(p) 0.157
Mg 0.175 0.101(p) 0.234
Al 0.325 0.198 0.311
Si 0.395 0.262 0.388
P 0.55 0.340 0.465
S 0.65 0.421 0.542
Cl 0.75 0.514 0.619
Ar 0.85 0.617 0.696
K 0.2 0.04485 0.260 0.039(p)
Ca 0.2 0.0502 0.229 0.059(p)
Sc-Zn N/A 0.8(f) N/A N/A N/A N/A
Ga 0.207 0.2289 0.141
Ge 0.246 0.2772 0.202
As 0.293 0.3277 0.273
Se 0.338 0.3810 0.315
Br 0.389 0.4366 0.338
Kr 0.443 0.4948 0.318
Rb 0.11 0.034(p)
Sr 0.11 0.048(p)
A blank means the value equals the "COMMON" column.
Common d polarization for all sets ("green book"):
In Sn Sb Te I Xe
0.160 0.183 0.211 0.237 0.266 0.297
Tl Pb Bi Po At Rn
0.146 0.164 0.185 0.204 0.225 0.247
see f exponents on next page...
f polarization functions, from reference 103:
Li Be B C N O F Ne
0.15 0.26 0.50 0.80 1.00 1.40 1.85 2.50
Na Mg Al Si P S Cl Ar
0.15 0.20 0.25 0.32 0.45 0.55 0.70 --
Anions usually require diffuse basis functions to
properly represent their spatial diffuseness. The use of
diffuse sp shells on atoms in the second and third rows is
denoted by a + sign, also adding diffuse s functions on
hydrogen is symbolized by ++. These designations can be
applied to any of the Pople bases, e.g. 3-21+G, 3-21+G*,
6-31++G**. The following exponents are for L shells,
except for H. For H-F, they are taken from ref 105. For
Na-Cl, they are taken directly from reference 106. These
values may be found in footnote 13 of reference 103. For
Ga-Br, In-I, and Tl-At these were optimized for the atomic
ground state anion, using ROHF with a flexible ECP basis
set, by Ted Packwood at NDSU.
H
0.0360
Li Be B C N O F
0.0074 0.0207 0.0315 0.0438 0.0639 0.0845 0.1076
Na Mg Al Si P S Cl
0.0076 0.0146 0.0318 0.0331 0.0348 0.0405 0.0483
Ga Ge As Se Br
0.0205 0.0222 0.0287 0.0318 0.0376
In Sn Sb Te I
0.0223 0.0231 0.0259 0.0306 0.0368
Tl Pb Bi Po At
0.0170 0.0171 0.0215 0.0230 0.0294
Additional information about diffuse functions and also
Rydberg type exponents can be found in reference 30.
The following atomic energies are UHF (RHF on 1-S
states), p orbitals are not symmetry equivalent, using the
default scale factors. They may be useful in picking a
basis of the desired accuracy.
Atom state STO-2G STO-3G 3-21G 6-31G
H 2-S -.454397 -.466582 -.496199 -.498233
He 1-S -2.702157 -2.807784 -2.835680 -2.855160
Li 2-S -7.070809 -7.315526 -7.381513 -7.431236
Be 1-S -13.890237 -14.351880 -14.486820 -14.566764
B 2-P -23.395284 -24.148989 -24.389762 -24.519492
C 3-P -36.060274 -37.198393 -37.481070 -37.677837
N 4-S -53.093007 -53.719010 -54.105390 -54.385008
O 3-P -71.572305 -73.804150 -74.393657 -74.780310
F 2-P -95.015084 -97.986505 -98.845009 -99.360860
Ne 1-S -122.360485 -126.132546 -127.803825 -128.473877
Na 2-S -155.170019 -159.797148 -160.854065 -161.841425
Mg 1-S -191.507082 -197.185978 -198.468103 -199.595219
Al 2-P -233.199965 -239.026471 -240.551046 -241.854186
Si 3-P -277.506857 -285.563052 -287.344431 -288.828598
P 4-S -327.564244 -336.944863 -339.000079 -340.689008
S 3-P -382.375012 -393.178951 -395.551336 -397.471414
Cl 2-P -442.206260 -454.546015 -457.276552 -459.442939
Ar 1-S -507.249273 -521.222881 -524.342962 -526.772151
Atom state DH 6-311G MC SCF limit*
H 2-S -.498189 -.499810 -- -0.5
He 1-S -- -2.859895 -- -2.861680
Li 2-S -7.431736 -7.432026 -- -7.432727
Be 1-S -14.570907 -14.571874 -- -14.573023
B 2-P -24.526601 -24.527020 -- -24.529061
C 3-P -37.685571 -37.686024 -- -37.688619
N 4-S -54.397260 -54.397980 -- -54.400935
O 3-P -74.802707 -74.802496 -- -74.809400
F 2-P -99.395013 -99.394158 -- -99.409353
Ne 1-S -128.522354 -128.522553 -- -128.547104
Na 2-S -- -- -161.845587 -161.858917
Mg 1-S -- -- -199.606558 -199.614636
Al 2-P -241.855079 -- -241.870014 -241.876699
Si 3-P -288.829617 -- -288.847782 -288.854380
P 4-S -340.689043 -- -340.711346 -340.718798
S 3-P -397.468667 -- -397.498023 -397.504910
Cl 2-P -459.435938 -- -459.473412 -459.482088
Ar 1-S -- -- -526.806626 -526.817528
* M.W.Schmidt and K.Ruedenberg, J.Chem.Phys. 71,
3951-3962(1979). These are ROHF energies in Kh symmetry.
H-Xe can be found in Phys.Rev.A 46, 3691-3696(1992).
created on 7/7/2017