Change the amount of HF exchange in functionals
Currently, only possible for BLYP series. The only modification in SCF section is
$scf ... DFT # new functional with cX*HF+(1-cX)*B88 VBLYP hfexchange 0.0 ... $end
Results for ground and first-two triplet excited states of CH2O:
HF c_X |
Etot(a.u.) |
w1(eV) |
w2(eV) |
0.0 (BLYP) |
-114.58954137 |
3.1626 (A2) |
5.5590 (A1) |
0.25 |
-114.56629144 |
3.2367 (A2) |
5.3229 (A1) |
0.5 (BHHLYP) |
-114.54640539 |
3.3246 (A2) |
4.7647 (A1) |
0.75 |
-114.52966660 |
3.4278 (A2) |
4.1320 (A1) |
1.0 (HF-LYP) |
-114.51588588 |
3.3983 (A1) |
3.5477 (A2) |
|
|||
HF |
-113.97616771 |
2.1812 |
3.4426 |
Note that when c_X=1, it is not HF but HF-LYP.
Full input:
$COMPASS Title ch2o Basis aug-cc-pvtz Geometry C 0.000000 0.000000 -0.526806 O 0.000000 0.000000 0.677133 H 0.000000 0.945218 -1.128115 H 0.000000 -0.945218 -1.128115 End geometry $END $xuanyuan scalar heff 3 $end $scf RKS DFT VBLYP hfexchange 0.75 charge 0 spin 1 THRESHCONV 1.d-12 1.d-10 OPTSCR 1 $end $traint tddft orbi hforb $end $tddft imethod 1 isf 1 idiag 1 iexit 2 itda 0 istore 1 $end