Restarting X2C calculations

Here we will show how one can run a Hartree–Fock (HF) calculation in 2-component mode with the exact two component (X2C) Hamiltonian and restart a property calculation at the HF level in a second run without the need to re-do the X2C transformation. For the initial SCF step we use the following input file (copy the content below into the scf_x2c.inp file):

**DIRAC
.WAVE FUNCTION
**MOLECULE
*BASIS
! Use the same basis for all atoms
.DEFAULT
dyall.av3z
**HAMILTONIAN
! Use the exact two-component Hamiltonian
! with atomic mean field spin-orbit
.X2C
**INTEGRALS
*READIN
! A limitation in the AMFI code requires an uncontracted basis
.UNCONTRACT
**WAVE FUNCTION
.SCF
*END OF

together with the following molecule file (copy it into the br2.xyz file):

2

Br 0.0 0.0  1.244
Br 0.0 0.0 -1.244

This molecule has linear symmetry (Dinf,h), and the program will detect this automatically. In most parts of the program the highest abelian subgroup (D2h) will be used instead of the full linear symmetry. In this example we use Dyall’s augmented TZ basis dyall.av3z in uncontracted form.

Prior to the HF calculation, the Hamiltonian transformation from 4- to 2-components will be performed and for restart purposes one should therefore save the files X2CMAT and AOMOMAT containing the Hamiltonian information and the file DFCOEF containing the (converged) MO-coefficients.

We run the initial SCF step using:

pam --inp=scf_x2c.inp --mol=br2.xyz --get="X2CMAT AOMOMAT DFCOEF"

The output will be written to the file scf_x2c_br2.out, which can be monitored during the calculation.

In order to proceed in a second step with a property calculation of, e.g. the contact density at the Br nucleus at the HF level, we use the following input file (copy and paste it into the property_x2c.inp input file):

**DIRAC
.PROPERTIES
**MOLECULE
*BASIS
! Use the same basis for all atoms
.DEFAULT
dyall.av3z
**HAMILTONIAN
! Use the exact two-component Hamiltonian
! with atomic mean field spin-orbit
.X2C
**INTEGRALS
*READIN
! A limitation in the AMFI code requires an uncontracted basis
.UNCONTRACT
**PROPERTIES
.RHONUC
*END OF

Restarting from the (converged) MO-coefficients and reading the transformed X2C Hamiltonian from file is done automatically once the files are present. We therefore restart the calculation using:

pam --inp=property_x2c.inp --mol=br2.xyz --put="X2CMAT AOMOMAT DFCOEF"