Molecular State Keywords in the Jaguar Input File (Charge and Multiplicity)

  • Overview
  • Examples

The keywords that describe the input molecule’s charge and spin multiplicity are shown in Table 1.

Table 1. Keywords to describe the molecular state

Keyword

Value

Description

autoset_multip

0

The spin multiplicity (multip) is not automatically set to 2 if the system has an odd number of electrons in the system, and instead behaves as described below. This is the default for QM/MM calculations.

 

1

Automatically set the spin multiplicity (multip). The multiplicity is set to 1 if the system has an even number of electrons, and 2 if the system has an odd number of electrons. A manual definition of multip overrides the defaults here.

molchg

any

Overall charge on molecule, excluding point charges set in a pointch section (default is 0)

multip

>0

Spin multiplicity: 1 for singlet, 2 for doublet, etc. (default is 1, unless autoset_multip is set to 1. If ihamtyp=0, multip=2 by default. If the spin-orbit ZORA Hamiltonian is used (relham=zora-so), this keyword indicates the degeneracy of the state (1 for closed shells, 2 for open shell doublet; higher is not relevant).

Single Point Energy Examples

Note: By default, iuhf=2, which sets RKS for closed-shell and UKS for open-shell DFT calculations. Usage of a UKS reference for can be forced by setting iuhf=1.

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

&gen
dftname=B3LYP-D3
basis=6-31G**
multip=3
&
&zmat
O1            0.0000000000      0.0000000000      0.6072688062 
O2            0.0000000000      0.0000000000     -0.6072688062 
&

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

$SCHRODINGER/jaguar run -jobname=ene_uks_0001 ene-uks-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-uks-0001.in
Output files

Note: By default, iuhf=2, which sets RKS for closed-shell and UKS for open-shell DFT calculations.

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

&gen
dftname=B3LYP-D3
iuhf=0
basis=6-31G**
multip=3
&
&zmat
O1            0.0000000000      0.0000000000      0.6072688062 
O2            0.0000000000      0.0000000000     -0.6072688062 
&

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

$SCHRODINGER/jaguar run -jobname=ene_roks_0001 ene-roks-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-roks-0001.in
Output files

Note: The default RI setting will automatically invoke the corresponding dz-rifit auxiliary basis. The `frozen core` approximation is applied automatically. The low-energy 1s orbital of oxygen is frozen.

Example input file (ene-rimp2-0001.in):

&gen
rimp2=1
basis=cc-pvdz
&
&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_rimp2_0001 ene-rimp2-0001.in

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

Files generated with release version: 2025-3

Input file: ene-rimp2-0001.in
Output files

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

&gen
dftname=b3lyp-d3
basis=lacv3p
iuhf=1
molchg=-2
multip=5
&
&zmat
Fe1  4.2790000000  1.6230000000  0.9160000000
S2   5.1260000000  0.2170000000 -0.8060000000
S3   3.9930000000 -0.1270000000  2.5250000000
S4   5.4270000000  3.5210000000  1.8230000000
S5   2.2710000000  2.7920000000  0.3720000000
O6   1.0340000000  5.8730000000  1.7610000000
O7   3.9540000000  6.5300000000  3.2050000000
O8   5.2370000000 -3.4260000000 -0.9770000000
O9   4.2860000000 -3.6930000000  2.1560000000
C10  4.0070000000  4.4170000000  1.8550000000
C11  2.7590000000  4.1370000000  1.2760000000
C12  2.1290000000  5.3630000000  1.8060000000
C13  3.4980000000  5.6900000000  2.4770000000
C14  4.9190000000 -1.1840000000  0.1370000000
C15  4.4790000000 -1.3210000000  1.4470000000
C16  4.5460000000 -2.8020000000  1.3920000000
C17  4.9880000000 -2.6590000000 -0.0770000000
&
&atomic
atom   formal   multip
Fe1      +2       5
S2       -1       1
S3       -1       1
S4       -1       1
S5       -1       1
&

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

$SCHRODINGER/jaguar run -jobname=ene_atomdef_0001 ene-atomdef-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-atomdef-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