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Pseudo

This keyword requests that a model potential be substituted for the core electrons. The Cards option is by far its most-used mode. Gaussian supports a new effective core potential (ECP) input format (similar to that used by ExtraBasis) which is described in the Format tab. When reading-in pseudopotentials, do not give them the same names as any internally-stored pseudopotentials: CEP, CHF, LANL1, LANL2, LP-31, SDD, and SHC.

If used with ONIOM, the Pseudo and keyword applies to all layer of the ONIOM. If you want to read in ECPs only for one ONIOM layer, then use the GenECP keyword instead.

Without any options, this keyword defaults to Pseudo=Read.

Read

Read pseudopotential data from the input stream. Input is described in the next subsection below. Cards is a synonym for Read.

SOScal

When reading pseudopotentials from input using Pseudo=Read, scale the spin-orbit coefficients (if present) by 2/L as appropriate for published CRENBL potentials. The default is not to scale, which is appropriate for Dolg (Stuttgart) potentials.

CHF

Requests the Coreless Hartree-Fock potentials. This option is normally used with the LP-31G basis sets.

SHC

Requests the SHC potentials.

LANL1

Requests the LANL1 potentials.

LANL2

Requests the LANL2 potentials.

Old

Read pseudopotential data using the old format (used by Gaussian 92 and earlier versions).

Full ECP Input Format

Effective Core Potential operators are sums of products of polynomial radial functions, Gaussian radial functions and angular momentum projection operators. ECP input therefore specifies which potential to use on each atomic center, and then includes a collection of triplets of:

(coefficient, power of R, exponent)

for each potential for each term in each angular momentum of the ECP. Since only the first few angular momentum components have different terms, the potential is expressed as (1) terms for the general case, typically d or f and higher projection, and (2) the extra terms for each special angular momentum. Thus for an LP-31G potential, which includes special s and p projected terms, the input includes the general (d and higher) term, the s-d term (i.e., what to add to the general term to make the s component) and the p-d term.

All ECP input is free-format. Each block is introduced by a line containing the center numbers (from the molecule specification) and/or atomic symbols, specifying the atoms and/or atoms types to which it applies (just as for general basis set input-see the discussion of the Gen keyword). The list ends with a value of 0.

The pseudopotential for those centers/atoms follows:

Name,Max,ICore

Name of the potential, maximum angular momentum of the potential (i.e., 2 if there are special s and p projections, 3 if there are s, p, and d projections), and number of core electrons replaced by the potential. If Name matches the name of a previous potential, that potential is reused and no further input other than the terminator line is required.

For each component (I=1 to Max) of the current potential, a group of terms is read, containing the following information:

Title

A description of the block, not otherwise used.

NTerm

Number of terms in the block.

NPower,Expon,Coeff[,SO]

Power of R, exponent, and coefficient for each of the NTerm terms. NPower includes the R2 Jacobian factor. The optional SO coefficient is for use with ECP basis sets which include this term.

Simplified ECP Input Format

Gaussian adds flexibility to ECP input by allowing it to include pre-defined basis sets names. An ECP definition may be replaced by a line containing the standard keyword for a pre-defined basis set. In this case, the ECPs within the specified basis set corresponding to the specified atom type(s) will be used for that atom (see the examples).

In Pseudo input, keywords for these ECPs are of the form XYn where n is the number of core electrons which are replaced by the pseudopotential and X denotes the reference system used for generating the pseudopotential (S for a single-valence-electron ion or M for a neutral atom).

Y specifies the theoretical level of the reference data: HF for Hartree-Fock, WB for Wood-Boring quasi-relativistic and DF for Dirac-Fock relativistic. For one- or two-valence electron atoms SDF is a good choice; otherwise MWB or MDF is recommended (although for small atoms or for the consideration of relativistic effects, the corresponding SHF and MHF pseudopotentials may be useful).

The Stuttgart/Dresden ECPs are not uniformly available across the periodic table. The following table shows the availability of the various XY combinations, along with valid values for n. The Defaults columns list the equivalencies for the SDD keyword (which selects an all electron basis set through Cl and ECPs thereafter) and when IOp(3/6) is set to 6 (which selects ECPs for all elements).

Note: These ECPs are not available for elements 87 (Fr), 88 (Ra), and 105 and higher.

Specifying an ECP. This input file runs an RHF/LP-31G calculation on hydrogen peroxide, with the basis set and ECP data read from the input file:

  Valid values of n for given values of X and Y

Z

Atom
IOp(3/6=6)
Default
SDD keyword
Default

MWB

SDF

SHF

MDF

MHF
1 H D95 D95
2 He D95 D95
3 Li SDF2 D95
4 Be SDF2 D95 2
5 B MWB2 D95 2 2
6 C MWB2 D95 2 2
7 N MWB2 D95 2 2
8 O MWB2 D95 2 2
9 F MWB2 D95 2 2
10 Ne MWB2 D95 2 2
11 Na SDF10 6-31G 10
12 Mg SDF10 6-31G 10
13 Al MWB10 D95 10 10
14 Si MWB10 D95 10 10
15 P MWB10 D95 10 10
16 S MWB10 D95 10 10
17 Cl MWB10 D95 10 10
18 Ar MWB10 6-31G 10 10
19 K MWB10 MWB10 10 18 18
20 Ca MWB10 MWB10 10 18 18
21 Sc MDF10 MDF10 10 10
22 Ti MDF10 MDF10 10 10
23 V MDF10 MDF10 10 10
24 Cr MDF10 MDF10 10 10
25 Mn MDF10 MDF10 10 10
26 Fe MDF10 MDF10 10 10
27 Co MDF10 MDF10 10 10
28 Ni MDF10 MDF10 10 10
29 Cu MDF10 MDF10 28 10 10
30 Zn MDF10 MDF10 28 28 10 10
31 Ga MWB28 MWB28 28 28
32 Ge MWB28 MWB28 28 28 28
33 As MWB28 MWB28 28 28
34 Se MWB28 MWB28 28 28
35 Br MWB28 MWB28 28 28
36 Kr MWB28 MWB28 28 28
37 Rb MWB28 MWB28 28 36 36
38 Sr MWB28 MWB28 28 36 36
39 Y MWB28 MWB28 28 28
40 Zr MWB28 MWB28 28 28
41 Nb MWB28 MWB28 28 28
42 Mo MWB28 MWB28 28 28
43 Tc MWB28 MWB28 28 28
44 Ru MWB28 MWB28 28 28
45 Rh MWB28 MWB28 28 28
46 Pd MWB28 MWB28 28 28
47 Ag MWB28 MWB28 28 46 28
48 Cd MWB28 MWB28 28 28
49 In MWB46 MWB46 46 46
50 Sn MWB46 MWB46 46 46
51 Sb MWB46 MWB46 46 46
52 Te MWB46 MWB46 46 46
53 I MWB46 MWB46 46 46 46
54 Xe MWB46 MWB46 46 46
55 Cs MWB46 MWB46 46 54 54
56 Ba MWB46 MWB46 46 54
57 La MWB28 MWB28 28, 46, 47 46, 47
58 Ce MWB28 MWB28 28, 47, 48 47, 48
59 Pr MWB28 MWB28 28, 48, 49 48, 49
60 Nd MWB28 MWB28 28, 49, 50 49, 50
61 Pm MWB28 MWB28 28, 50, 51 50, 51
62 Sm MWB28 MWB28 28, 51, 52 51, 52
63 Eu MWB28 MWB28 28, 52, 53 52, 53
64 Gd MWB28 MWB28 28, 53, 54 53, 54
65 Tb MWB28 MWB28 28, 54, 55 54, 55
66 Dy MWB28 MWB28 28, 55, 56 55, 56
67 Ho MWB28 MWB28 28, 56, 57 56, 57
68 Er MWB28 MWB28 28, 57, 58 57, 58
69 Tm MWB28 MWB28 28, 58, 59 58, 59
70 Yb MWB28 MWB28 28, 59 59
71 Lu MWB60 MWB60 28, 60 60
72 Hf MWB60 MWB60 60 60
73 Ta MWB60 MWB60 60 60
74 W MWB60 MWB60 60 60
75 Re MWB60 MWB60 60 60
76 Os MWB60 MWB60 60 60
77 Ir MWB60 MWB60 60 60
78 Pt MWB60 MWB60 60 60
79 Au MWB60 MWB60 60 78 60 60
80 Hg MWB60 MWB60 60, 78 60 60, 78
81 Tl MWB78 MWB78 78 78
82 Pb MWB78 MWB78 78 78
83 Bi MWB78 MWB78 78 78
84 Po MWB78 MWB78 78 78
85 At MWB78 MWB78 78 78
86 Rn MWB78 MWB78 78 78
89 Ac MWB60 MWB60 60 60
90 Th MWB60 MWB60 60 60
91 Pa MWB60 MWB60 60 60
92 U MWB60 MWB60 60 60
93 Np MWB60 MWB60 60 60
94 Pu MWB60 MWB60 60 60
95 Am MWB60 MWB60 60 60
96 Cm MWB60 MWB60 60 60
97 Bk MWB60 MWB60 60 60
98 Cf MWB60 MWB60 60 60
99 Es MWB60 MWB60 60 60
100 Em MWB60 MWB60 60 60
101 Md MWB60 MWB60 60 60
102 No MWB60 MWB60 60 60
103 Lr MWB60 MWB60 60 60
104 Rf 92
# HF/Gen Pseudo=Read Test
 
Hydrogen peroxide
0,1
O
H,1,R2
O,1,R3,2,A3
H,3,R2,1,A3,2,180.,0
 
R2=0.96
R3=1.48
A3=109.47
 
General basis set input
****
 
O 0 ECPs for the oxygen atoms.
OLP 2 2 ECP name=OLP, applies to d & higher, replaces 2 electrons.
D component Description for the general terms.
3 Number of terms to follow.
1 80.0000000  -1.60000000
1 30.0000000  -0.40000000
2  1.0953760  -0.06623814
S-D projection Corrections for projected terms (lowest angular momentum).
3
0  0.9212952   0.39552179
0 28.6481971   2.51654843
2  9.3033500  17.04478500
P-D Corrections for projected terms (highest angular momentum).
2
2 52.3427019  27.97790770
2 30.7220233 -16.49630500 
  Blank line indicates end of the ECP block.

The basis set data follows the molecule specification section. The first line of the ECP data requests that a potential be read in (type 7) for atoms number 1 and 3 (the oxygen atoms). No potential is to be used for atoms 2 and 4 (the hydrogen atoms).

The second line of ECP data begins the input for the centers requiring a read-in potential: in this case, oxygen atoms. The potential on these centers is named OLP, it is a general term and applies to angular momentum 2 (d) and higher, and the potential replaces two electrons. Next comes a title for the general term (D component), and the number of components of that term (3); the individual components follow on the next 3 lines. Next come the corrections for the projected terms in two sections, lowest angular momentum first. Each section again consists of a title line, the number of terms to follow, and then the terms themselves.

Using Standard Basis Set Keywords to Specify ECPs. The following input file illustrates the use of the simplified ECP input format:

# Becke3LYP/Gen Pseudo=Read Opt Test  
   
HF/6-31G(d) Opt of Cr(CO)6  
   
0 1  
Cr 0.0  0.0  0.0  
molecule specification continues …  
   
C O 0  
6-31G(d)  
****  
Cr 0  
LANL2DZ  
****  
   
Cr 0 ECP for chromium atom.
LANL2DZ Use the ECP in this basis set.

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