Relativistic Hamiltonian Keyword in the Jaguar Input File

  • Overview
  • Examples

To use a Hamiltonian that includes relativistic effects, you can set the relham keyword. The allowed values and the selection that they make are given in Table 1. The relham keyword is not compatible with the use of effective core potentials, so you should not choose a basis set with an effective core potential. (Effective core potentials can be relativistic, but they are automatically included along with the basis set, not via a keyword.) You can make settings for some details of the ZORA Hamiltonian in the relativity section—see The relativity Section of the Jaguar Input File. Although you can use the ZORA Hamiltonian with any basis set, we recommend that you use the basis sets that are contracted specifically for ZORA (with ZORA in the name).

Table 1. Allowed values of the relham keyword

Value

Description

zora-scalar | zora-1c

Use the spin-free ZORA Hamiltonian (also called scalar ZORA or one-component ZORA).

zora-so | zora-2c

Use the ZORA Hamiltonian with both the spin-free and spin-orbit terms (also called spin-orbit ZORA or two-component ZORA).

Single Point Energy Examples

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

&gen
relham=zora-1c
dftname=B3LYP
basis=dyall-2zcvp_zora-j-pt-gen
&
&zmat
Au1  0.0  0.0    0.0
H2   0.0  0.0  1.524
&

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

$SCHRODINGER/jaguar run -jobname=ene_relativ_0001 ene-relativ-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-relativ-0001.in
Output files

Note: Only single point energies are available with the ZORA-2c approximation. To optimize molecules with the ZORA Hamiltonian, the user must set `relham=zora-1c`.

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

&gen 
relham=zora-2c 
dftname=b3lyp 
basis=dyall-2zcvp_zora-j-pt-gen 
molchg=0 
multip=2 
&
&zmat
La1      0.0000000000            0.0000000000            -0.2028257258
O2       0.0000000000            0.0000000000             1.7614211485
&

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

$SCHRODINGER/jaguar run -jobname=ene_relativ_0002 ene-relativ-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-relativ-0002.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