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location: Change the amount of HF exchange in functionals

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.

ch2o.png

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

Change the amount of HF exchange in functionals (last edited 2014-10-13 06:12:33 by 162)