HF-DFT | DC-DFT
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How to Perform HF-DFT
How to Perform HF-DFT
1. Get converged molecular orbital coefficients with respect to the Hartree-Fock method.
2. Get 2 electron energy from DFT’s 2 electron operator.
3. Combine 1 electron energy & Nuclear repulsion energy to get total HF-DFT energy
4. If one wants to check, compare the energy from 1 electron integral, such as kinetic energy (KE).
Sample InputCharge : -1Spin Multiplicity : 2Geometry Cartesian Coordinates [Angstrom]O 0.00000000 0.00000000 0.00000000H 0.00000000 0.00000000 1.00000000Cl 0.00000000 0.00000000 3.10000000
Sample Output
KE = 534.9476571228 [a.u.]E(HF-PBE) = -535.796236505 [a.u.]Compared to E(HF) = -535.018766312 [a.u.] and E(PBE) = -535.819130377 [a.u.]
How to Perform HF-R2SCAN-DC4 on PySCF
How to Perform HF-R2SCAN-DC4 on PySCF
Parameters for HF-R2SCAN-DC4 arXiv
s6, s8, a1, a2 = 1.0, -0.36, 0.23, 5.23※ Note that DFT-D4[1]github must be precompiled.
After calculating HF-R2SCAN, dispersion energy could be obtained with the following Python code.
import dftd4.pyscf as dispfrom dftd4.interface import DampingParam, DispersionModeldisp = DispersionModel(mol.atom_charges(),mol.atom_coords(),mol.charge)param = DampingParam(s6=1., s8=-0.36, a1=0.23, a2=5.23)
res = disp.get_dispersion(param=param,grad=False)print(res['energy'])
How to Perform HF-DFT on PySCF
How to Perform HF-DFT on PySCF
Pass density matrix from HF calculation to calculate DFT energies, for example:
from pyscf import gto,scf,dftmol=gto.M(atom = 'C 0 0 0; O 0 0 1.5', basis = {'C': 'crenbl', 'O': 'ccpvdz'},# ecp = {'C': 'crenbl'} # w/ or w/o ecp )myHF=scf.RHF(mol)myHF.kernel()dm_HF=myHF.make_rdm1()myDFT=dft.RKS(mol)myDFT.xc='pbe'eHFDFT=myDFT.energy_tot(dm_HF)
In this example, HF-PBE energy will be stored as a python scalar variable eHFDFT.
How to Perform HF-DFT on Q-CHEM
How to Perform HF-DFT on Q-CHEM
HF-DFT is included as an automatic calculation scheme in Q-Chem 6.0. The input file requires only the "DC_DFT" keyword in addition to the basic DFT calculation. The gradient is also available. The following example code is water calculation using HF-DFT.
$molecule 0 1o -1.07602 -1.24264 0.65991h -0.49714 -0.99588 -0.47841h -0.08653 -1.26594 1.06125$end$rem jobtype sp method pbe dc_dft true basis def2-qzvppd$end
How to Perform HF-DFT on NWChem
How to Perform HF-DFT on NWChem
NWChem has an internal keyword for DC-DFT in a form of non self-consistent DFT. For example, to perform HF-PBE, the input needs to contain below sections to first calculate KS orbitals from exact exchange functional (EXX), and then evaluate non self-consistent DFT energy on the orbital with the noscf keyword.
dft xc hfexch vectors output hf.movecs endtask dft energydft xc xpbe96 cpbe96 vectors input hf.movecs noscf endHow to Perform HF-DFT on ORCA
How to Perform HF-DFT on ORCA
ORCA $new_job keyword automatically sets the previous calculation's results as an initial guess. Setting MaxIter 1 on the second job will run a proper HF-DFT calculation.
!HF cc-pVTZ* xyz 0 1He 0 0 0*$new_job!PBE cc-pVTZ%scf MaxIter 1 end* xyz 0 1He 0 0 0*
How to Perform HF-DFT on Gaussian16
How to Perform HF-DFT on Gaussian16
You may use the link1 command to perform HF-DFT as a continous job of orbital calculation with HF, and energy evaluation of DFT.
For the HF part, just add 'guess=save' to the HF part. In case of the DFT part, you need to set the maximum scf cycle to -1 with 'scf(maxcycle=-1)' and add 'guess=read geom=check'.
Following is a sample input for HF-DFT.
%chk=hocl-_hfpbe_avtz.chk%mem=1Gb%nproc=1#p hf nosymm aug-cc-pVTZ guess=save HOCl- HF/AVTZ-1 2 O 0.00000000 0.00000000 0.00000000 H 0.00000000 0.00000000 1.00000000 Cl 0.00000000 0.00000000 3.10000000
--Link1--%chk=hocl-_hfpbe_avtz.chk%mem=12Gb%nproc=1#p pbepbe aug-cc-pVTZ scf(maxcycle=-1) geom=check guess=read
HOCl- HF-PBE/AVTZ
-1 2
Special thanks to Prof. Dongwook Kim.
Scf(maxcycles=-1) is not supported for Gaussian03.
How to Perform HF-DFT on Turbomole
How to Perform HF-DFT on Turbomole
1. Run a dscf calculation with HF.
2. From the directory where you did the HF calculation, use 'define' (or manually fix the control file) to turn on DFT.
3. After that, you edit the 'control' file changing '$scfiterlimit 30' to '$scfiterlimit 1'
4. Run a dscf calculation on the folder. Then it is done.
How to Perform HF-DFT on Jaguar 7.X
How to Perform HF-DFT on Jaguar 7.X
Jaguar has an internal keyword jdft for DC-DFT in a form of post-SCF DFT evaluation. For a HF-PBE/aug-cc-pVTZ calculation, the &gen section looks like:
&gen jdft=9490basis=cc-pvtz++ &The jdft keyword follows the format of idft keyword. Consult the Jaguar manual for more detailed explanation of idft formatting.
How to Perform HF-DFT on Jaguar 8.X
How to Perform HF-DFT on Jaguar 8.X
We have not tested it out for this version yet. This is only a guideline based on the manual.
The jdft keyword in Jaguar 7.X has changed to pdftname keyword. Instead of using idft format, you can just use the dftname formatting. So the &gen section of a HF-PBE/aug-cc-pVTZ calculation would look like:
&gen pdftname=pbebasis=cc-pvtz++ &Page updated
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