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DC4 & D2C Dispersion
DC4 & D2C Dispersion
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.
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