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location: Diff for "Change the amount of HF exchange in functionals"
Differences between revisions 6 and 7
⇤ ← Revision 6 as of 2014-10-13 05:58:30 →
Size: 547
Editor: 162
Comment:
← Revision 7 as of 2014-10-13 06:07:21 → ⇥
Size: 1358
Editor: 162
Comment:
Deletions are marked like this. Additions are marked like this.
Line 2: Line 2:
Only for BLYP series:
Line 4: Line 3:
Currently, only possible for BLYP series:
Line 23: Line 23:
Results: Results for ground and first-two triplet excited states of CH2O:
Line 26: Line 26:
||0.0 (BLYP) ||-114.58954137 ||3.1626 ||5.5590 ||
|| 0.5 (BHHLYP) || -114.54640539 || 3.3246 || 4.7647 ||
|| 1.0 (HF-LYP) || || 2.1812 || 3.4426 ||		 ||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) ||
Line 33: Line 35:

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

Currently, only possible for BLYP series: 

$scf
RKS
DFT
# new functional with cX*HF+(1-cX)*B88
VBLYP
hfexchange
0.0
charge
0
spin
1
THRESHCONV
1.d-12 1.d-10
OPTSCR
1
$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

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