Basis Set Keywords in the Jaguar Input File

  • Overview
  • Examples

The basis keyword allows you to override the default basis set (6‑31G**). This keyword should be a string describing the standard basis plus any polarization and diffuse functions. The string describing the standard basis should be chosen from the first column of the tables in Basis Sets. These tables list the basis sets along with the atom ranges and accepted options. Lowercase or uppercase letters can be used. Polarization and diffuse functions are specified by adding *, **, +, or ++ immediately after the basis name. The meaning of these symbols is also described in Basis Sets. Neither polarization nor diffuse functions are used if none of these options are specified.

The other keyword relating to the basis set, numd, allows you to choose whether to use five or six d functions in each d shell. If you do not set numd explicitly, the number of d functions is set automatically, depending on the basis set, as described in Basis Sets. Possible settings for numd are shown in Table 1.

Table 1. Keyword to determine the number of d functions

Keyword

Value

Description

numd

5

Use 5 d functions, regardless of basis set

 

6

Use 6 d functions, regardless of basis set

Single Point Energy Examples

Example input file (ene-numd-0001.in):

&gen
dftname=B3LYP-D3
basis=6-31G**
numd=5
&
&zmat
O1   0.0000000000      0.0000000000     -0.0667079824
H2   0.0000000000      0.7594973815      0.5293520449
H3   0.0000000000     -0.7594973815      0.5293520449
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=ene_numd_0001 ene-numd-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: ene-numd-0001.in
Output files

Note: Other basis sets that employ an ECP for heavy atoms include def2-SVP, LACVP**, LANL2DZ, and cc-pVXZ-PP family basis sets; see Jaguar basis set documentation for more details. Using an ECP both (1) reduces the cost of the calculation since only valence electrons are handled explicitly, and (2) allows for a efficient treatment of relativistic effects.

Example input file (ene-ecp-0001.in):

&gen
basis=def2-tzvp
dftname=B3LYP-D3
molchg=0
multip=1
&
&zmat
Au1     0.0000000000000   0.0000000000000  -0.7673030000000
H2      0.0000000000000   0.0000000000000   0.7673030000000
&

To submit the job from the command line, download the input file (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=ene_ecp_0001 ene-ecp-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: ene-ecp-0001.in
Output files

Note: The cc-pV(D+d)Z basis set was downloaded from the Basis Set Exchange repository (see https://www.basissetexchange.org) and then placed in the custom basis set file. The basis set file may reside anywhere on disk; the path in `BASISFILE` just has to point to it. Note that if a custom basis set set is supplied, than all basis sets must be defined in that file. Last, the pseudospectral approximation is turned off when using a custom basis set (`nops=1` set).

Example input file (ene-custom_basis-0001.in):

BASISFILE: custom.basis
&gen
dftname=B3LYP-D3
basis=cc-pV(D+d)Z_BSE
&
&zmat
C1     -0.0153096913785   0.0054321530784   0.3389714572809
S2      1.7954540189895  -0.0249918650806   0.3514933768595
H3     -0.3754071707359   1.0342040445271   0.3604577301260
H4     -0.3973894850785  -0.4764204645756  -0.5611823101243
H5     -0.4109617926386  -0.5182080903623   1.2094957916931
H6      1.9218712573642  -1.3551441321539   0.3209029756937
&

Example input file (custom.basis):

#----------------------------------------------------------------------
# Basis Set Exchange
# Version v0.9.1
# https://www.basissetexchange.org
#----------------------------------------------------------------------
#   Basis set: cc-pV(D+d)Z
# Description: cc-pV(D+d)Z
#        Role: orbital
#     Version: 1  (Data from ccRepo/Grant Hill)
#----------------------------------------------------------------------


BASIS cc-pV(D+d)Z_BSE 5D
H
S 0 4
      1.301000D+01           1.968500D-02
      1.962000D+00           1.379770D-01
      4.446000D-01           4.781480D-01
      1.220000D-01           5.012400D-01
S 0 1
      1.220000D-01           1.000000D+00
P 0 1
      7.270000D-01           1.0000000
****
C
S 0 9
      6.665000D+03           6.920000D-04
      1.000000D+03           5.329000D-03
      2.280000D+02           2.707700D-02
      6.471000D+01           1.017180D-01
      2.106000D+01           2.747400D-01
      7.495000D+00           4.485640D-01
      2.797000D+00           2.850740D-01
      5.215000D-01           1.520400D-02
      1.596000D-01          -3.191000D-03
S 0 9
      6.665000D+03          -1.460000D-04
      1.000000D+03          -1.154000D-03
      2.280000D+02          -5.725000D-03
      6.471000D+01          -2.331200D-02
      2.106000D+01          -6.395500D-02
      7.495000D+00          -1.499810D-01
      2.797000D+00          -1.272620D-01
      5.215000D-01           5.445290D-01
      1.596000D-01           5.804960D-01
S 0 1
      1.596000D-01           1.000000D+00
P 0 4
      9.439000D+00           3.810900D-02
      2.002000D+00           2.094800D-01
      5.456000D-01           5.085570D-01
      1.517000D-01           4.688420D-01
P 0 1
      1.517000D-01           1.000000D+00
D 0 1
      5.500000D-01           1.0000000
****
S
S 0 12
      1.108000D+05           2.476350D-04
      1.661000D+04           1.920260D-03
      3.781000D+03           9.961920D-03
      1.071000D+03           4.029750D-02
      3.498000D+02           1.286040D-01
      1.263000D+02           3.034800D-01
      4.926000D+01           4.214320D-01
      2.016000D+01           2.307810D-01
      5.720000D+00           1.789710D-02
      2.182000D+00          -2.975160D-03
      4.327000D-01           8.495220D-04
      1.570000D-01          -3.679360D-04
S 0 12
      1.108000D+05          -6.870390D-05
      1.661000D+04          -5.276810D-04
      3.781000D+03          -2.796710D-03
      1.071000D+03          -1.126510D-02
      3.498000D+02          -3.888340D-02
      1.263000D+02          -9.950250D-02
      4.926000D+01          -1.997400D-01
      2.016000D+01          -1.233600D-01
      5.720000D+00           5.131940D-01
      2.182000D+00           6.071200D-01
      4.327000D-01           3.967530D-02
      1.570000D-01          -9.468640D-03
S 0 12
      1.108000D+05           1.990770D-05
      1.661000D+04           1.534830D-04
      3.781000D+03           8.095030D-04
      1.071000D+03           3.289740D-03
      3.498000D+02           1.129670D-02
      1.263000D+02           2.963850D-02
      4.926000D+01           5.998510D-02
      2.016000D+01           4.132480D-02
      5.720000D+00          -2.074740D-01
      2.182000D+00          -3.928890D-01
      4.327000D-01           6.328400D-01
      1.570000D-01           5.569240D-01
S 0 1
      1.570000D-01           1.000000D+00
P 0 8
      3.997000D+02           4.475410D-03
      9.419000D+01           3.417080D-02
      2.975000D+01           1.442500D-01
      1.077000D+01           3.539280D-01
      4.119000D+00           4.590850D-01
      1.625000D+00           2.063830D-01
      4.726000D-01           1.021410D-02
      1.407000D-01          -6.031220D-05
P 0 8
      3.997000D+02          -1.162510D-03
      9.419000D+01          -8.656640D-03
      2.975000D+01          -3.908860D-02
      1.077000D+01          -9.346250D-02
      4.119000D+00          -1.479940D-01
      1.625000D+00           3.019040D-02
      4.726000D-01           5.615730D-01
      1.407000D-01           5.347760D-01
P 0 1
      1.407000D-01           1.000000D+00
D 0 1
      2.994000D+00           1.000000D+00
D 0 1
      4.810000D-01           1.000000D+00
****

To submit the job from the command line, download the input files (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=ene_custom_basis_0001 ene-custom_basis-0001.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: ene-custom_basis-0001.in
Input : custom.basis
Output files

Note: The cc-pVDZ (for H) and cc-pVDZ-PP (for I) basis sets were individually downloaded from the Basis Set Exchange repository (see https://www.basissetexchange.org) and then placed in the custom basis set file. The cc-pVDZ-PP basis set for I treats core electrons with an effective core potential (ECP). Note that this calculation can be run in Jaguar directly by just setting `basis=cc-pVDZ-PP` in the `&gen` section; this input is just for illustrative purposes. The basis set file may reside anywhere on disk; the path in `BASISFILE` just has to point to it. Note that if a custom basis set set is supplied, than all basis sets must be defined in that file. Last, the pseudospectral approximation is turned off when using a custom basis set (`nops=1` set).

Example input file (ene-custom_basis-0002.in):

BASISFILE:custom.basis
&gen
isymm=0
dftname=b3lyp
&
&zmat
I1      0.0000000000000   0.0000000000000   0.0000000000000
H2      0.1265430000000   0.2665090000000  -1.7002030000000
&
&atomic
atom  basis
I1    cc-pVTZ-PP_BSE
H2    cc-pVTZ_BSE
&

Example input file (custom.basis):

BASIS cc-pVTZ_BSE 5D
H
S 0 1
      3.258000D-01           1.000000D+00
S 0 5
      3.387000D+01           6.068000D-03
      5.095000D+00           4.530800D-02
      1.159000D+00           2.028220D-01
      3.258000D-01           5.039030D-01
      1.027000D-01           3.834210D-01
S 0 1
      1.027000D-01           1.000000D+00
P 0 1
      1.407000D+00           1.000000D+00
P 0 1
      3.880000D-01           1.000000D+00
D 0 1
      1.057000D+00           1.0000000
****
C
S 0 10
      8.236000D+03           5.310000D-04
      1.235000D+03           4.108000D-03
      2.808000D+02           2.108700D-02
      7.927000D+01           8.185300D-02
      2.559000D+01           2.348170D-01
      8.997000D+00           4.344010D-01
      3.319000D+00           3.461290D-01
      9.059000D-01           3.937800D-02
      3.643000D-01          -8.983000D-03
      1.285000D-01           2.385000D-03
S 0 1
      9.059000D-01           1.000000D+00
S 0 10
      8.236000D+03          -1.130000D-04
      1.235000D+03          -8.780000D-04
      2.808000D+02          -4.540000D-03
      7.927000D+01          -1.813300D-02
      2.559000D+01          -5.576000D-02
      8.997000D+00          -1.268950D-01
      3.319000D+00          -1.703520D-01
      9.059000D-01           1.403820D-01
      3.643000D-01           5.986840D-01
      1.285000D-01           3.953890D-01
S 0 1
      1.285000D-01           1.000000D+00
P 0 1
      3.827000D-01           1.000000D+00
P 0 5
      1.871000D+01           1.403100D-02
      4.133000D+00           8.686600D-02
      1.200000D+00           2.902160D-01
      3.827000D-01           5.010080D-01
      1.209000D-01           3.434060D-01
P 0 1
      1.209000D-01           1.000000D+00
D 0 1
      1.097000D+00           1.000000D+00
D 0 1
      3.180000D-01           1.000000D+00
F 0 1
      7.610000D-01           1.0000000
****

BASIS cc-pVTZ-PP_BSE 5D ECP
I
S 0 11
      5.546500D+03           1.560000D-04
      8.382140D+02           9.860000D-04
      1.821870D+02           2.792000D-03
      3.121230D+01          -4.325100D-02
      1.953140D+01           2.341340D-01
      8.240990D+00          -7.509430D-01
      2.194550D+00           8.829680D-01
      1.109110D+00           4.620610D-01
      3.746410D-01           2.228600D-02
      1.770800D-01          -4.353000D-03
      8.106100D-02           1.102000D-03
S 0 1
      3.746410D-01           1.000000D+00
S 0 1
      1.770800D-01           1.000000D+00
S 0 11
      5.546500D+03          -7.300000D-05
      8.382140D+02          -5.080000D-04
      1.821870D+02          -1.158000D-03
      3.121230D+01           1.219300D-02
      1.953140D+01          -8.785400D-02
      8.240990D+00           3.382000D-01
      2.194550D+00          -5.765500D-01
      1.109110D+00          -4.092980D-01
      3.746410D-01           5.674590D-01
      1.770800D-01           6.124890D-01
      8.106100D-02           1.432310D-01
S 0 1
      1.001000D-01           1.000000D+00
P 0 9
      1.889880D+02           5.850000D-04
      2.128680D+01           3.692300D-02
      1.003960D+01          -2.353240D-01
      3.451800D+00           3.414830D-01
      1.974560D+00           5.347880D-01
      1.024200D+00           2.651410D-01
      4.494370D-01           2.578700D-02
      1.866480D-01           5.220000D-04
      7.348100D-02           6.060000D-04
P 0 1
      5.981000D-01           1.000000D+00
P 0 9
      1.889880D+02          -2.560000D-04
      2.128680D+01          -1.168200D-02
      1.003960D+01           8.319200D-02
      3.451800D+00          -1.569700D-01
      1.974560D+00          -2.245180D-01
      1.024200D+00          -1.144510D-01
      4.494370D-01           3.753560D-01
      1.866480D-01           5.751360D-01
      7.348100D-02           2.459170D-01
P 0 1
      9.618000D-02           1.000000D+00
D 0 9
      1.326620D+02           5.720000D-04
      3.760540D+01           4.402000D-03
      1.038910D+01          -4.092200D-02
      6.490170D+00           9.966100D-02
      3.454510D+00           3.226630D-01
      1.844130D+00           4.003430D-01
      9.624780D-01           2.683060D-01
      4.728530D-01           8.484700D-02
      1.932000D-01           7.632000D-03
D 0 1
      4.728530D-01           1.000000D+00
D 0 1
      1.932000D-01           1.000000D+00
F 0 1
      4.064000D-01           1.000000D+00
**
I 4 28
G_AND_UP
2      1.00000000             0.00000000
S-G
2     40.03337600            49.98964900
2     17.30057600           281.00655600
2      8.85172000            61.41673900
P-G
2     15.72014100            67.41623900
2     15.20822200           134.80769600
2      8.29418600            14.56654800
2      7.75394900            28.96842200
D-G
2     13.81775100            35.53875600
2     13.58780500            53.33975900
2      6.94763000             9.71646600
2      6.96009900            14.97750000
F-G
2     18.52295000           -20.17661800
2     18.25103500           -26.08807700
2      7.55790100            -0.22043400
2      7.59740400            -0.22164600
****

To submit the job from the command line, download the input files (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=ene_custom_basis_0002 ene-custom_basis-0002.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: ene-custom_basis-0002.in
Input : custom.basis
Output files