Problem with optimal tuning for range separated functional

Questions
#1

Dear All,

I am trying to do optimal tuning of a RSH functional for a given molecule. I am using the OptOmegaIPEA.pl script provided with QChem. However, it always gives me the value closer to the lower bound of the range for ‘w’ provided (eg around 0.1 for a range given in the 0.1-0.8 bohr range). I am using Q-Chem 5.2. Here are my inputs for the positive, negative and the neutral species. I appreciate your help in this regard.

P.in:
$rem
mem_total = 20000
mem_static = 2000
jobtype = sp
exchange wPBE
LRC_DFT true
omega 260
basis cc-pvdz
COMBINE_K TRUE
symmetry=false
sym_ignore=true
print_input true
thresh 10
scf_final_print true
$end

$molecule
+1 2
C -0.3759842492 2.2673991132 0.4098255275
C -1.7243829571 1.9357002083 0.5084396068
C -2.1867978797 0.6815733104 0.0712337157
C -1.2779064269 -0.2326749826 -0.4655228484
C 0.0801484928 0.0740730455 -0.5772881736
C 0.5068870926 1.3368498704 -0.1295521500
S -3.0136538725 2.9503770862 1.1516107162
C -3.6252770488 0.5358035238 0.2604853064
H -1.6491801273 -1.2026034317 -0.8030439044
H -7.4240506108 0.7077505420 0.9713850917
H -3.9865753509 -1.4394324185 -0.4962945793
H 2.8814360692 -0.1994897983 -0.2340448124
C -4.1984621375 1.6846437107 0.8343321604
C -6.6807062808 -1.7385365534 -0.1714286784
C -8.1672913082 -1.5050593584 0.1281286576
H -8.7472588797 -2.3958636873 -0.1575102686
H -8.3466181311 -1.3241391434 1.1992679986
C -5.5657286318 1.7423100105 1.0904303789
C -6.3561296248 0.6438679406 0.7663404875
C -5.8177998818 -0.5205862566 0.1909469693
C -4.4427130379 -0.5523759290 -0.0520318493
H -8.5696698955 -0.6513477768 -0.4387666390
C -6.5351537321 -2.0393117787 -1.6747611105
H -6.8508289034 -1.1757599056 -2.2802818211
H -7.1594526273 -2.9028929185 -1.9547799571
H -5.4958396433 -2.2782271560 -1.9460225519
C -6.2089881532 -2.9556789187 0.6455840476
H -6.3037766692 -2.7628854468 1.7254746608
H -6.8159832021 -3.8417103889 0.3993059902
H -5.1565408221 -3.2021206679 0.4386973555
H -6.0156840346 2.6311245769 1.5347002178
C 1.0301879529 -2.2289606325 -0.2923365088
H 0.0305741382 -2.6876362230 -0.2550071881
H 1.7291327986 -2.9818704448 -0.6907114575
H 1.3303307313 -1.9933730851 0.7405103649
H -0.0105920927 3.2374096140 0.7497478875
C 1.0467047430 -0.9630244590 -1.1691206683
C 0.6014507360 -1.3200484323 -2.5994954408
H 1.2932065630 -2.0532347368 -3.0443614031
H -0.4066513351 -1.7609158018 -2.6173560657
H 0.5893938104 -0.4249626604 -3.2403353359
C 2.4885414966 -0.4422128644 -1.2334033423
H 2.5703973661 0.4556393315 -1.8653482828
H 3.1421711506 -1.2141516110 -1.6672565614
H 1.5578902964 1.6145710043 -0.1985185727
$end

N.in:
$rem
mem_total = 20000
mem_static = 2000
jobtype sp
exchange wPBE
LRC_DFT true
omega 260
basis cc-pvdz
COMBINE_K TRUE
symmetry=false
sym_ignore=true
print_input true
thresh 10
scf_final_print true
$end

$molecule
0 1
C -0.3759842492 2.2673991132 0.4098255275
C -1.7243829571 1.9357002083 0.5084396068
C -2.1867978797 0.6815733104 0.0712337157
C -1.2779064269 -0.2326749826 -0.4655228484
C 0.0801484928 0.0740730455 -0.5772881736
C 0.5068870926 1.3368498704 -0.1295521500
S -3.0136538725 2.9503770862 1.1516107162
C -3.6252770488 0.5358035238 0.2604853064
H -1.6491801273 -1.2026034317 -0.8030439044
H -7.4240506108 0.7077505420 0.9713850917
H -3.9865753509 -1.4394324185 -0.4962945793
H 2.8814360692 -0.1994897983 -0.2340448124
C -4.1984621375 1.6846437107 0.8343321604
C -6.6807062808 -1.7385365534 -0.1714286784
C -8.1672913082 -1.5050593584 0.1281286576
H -8.7472588797 -2.3958636873 -0.1575102686
H -8.3466181311 -1.3241391434 1.1992679986
C -5.5657286318 1.7423100105 1.0904303789
C -6.3561296248 0.6438679406 0.7663404875
C -5.8177998818 -0.5205862566 0.1909469693
C -4.4427130379 -0.5523759290 -0.0520318493
H -8.5696698955 -0.6513477768 -0.4387666390
C -6.5351537321 -2.0393117787 -1.6747611105
H -6.8508289034 -1.1757599056 -2.2802818211
H -7.1594526273 -2.9028929185 -1.9547799571
H -5.4958396433 -2.2782271560 -1.9460225519
C -6.2089881532 -2.9556789187 0.6455840476
H -6.3037766692 -2.7628854468 1.7254746608
H -6.8159832021 -3.8417103889 0.3993059902
H -5.1565408221 -3.2021206679 0.4386973555
H -6.0156840346 2.6311245769 1.5347002178
C 1.0301879529 -2.2289606325 -0.2923365088
H 0.0305741382 -2.6876362230 -0.2550071881
H 1.7291327986 -2.9818704448 -0.6907114575
H 1.3303307313 -1.9933730851 0.7405103649
H -0.0105920927 3.2374096140 0.7497478875
C 1.0467047430 -0.9630244590 -1.1691206683
C 0.6014507360 -1.3200484323 -2.5994954408
H 1.2932065630 -2.0532347368 -3.0443614031
H -0.4066513351 -1.7609158018 -2.6173560657
H 0.5893938104 -0.4249626604 -3.2403353359
C 2.4885414966 -0.4422128644 -1.2334033423
H 2.5703973661 0.4556393315 -1.8653482828
H 3.1421711506 -1.2141516110 -1.6672565614
H 1.5578902964 1.6145710043 -0.1985185727
$end

M.in:
$rem
mem_total = 20000
mem_static = 2000
jobtype sp
exchange wPBE
LRC_DFT true
omega 260
basis cc-pvdz
COMBINE_K TRUE
symmetry=false
sym_ignore=true
print_input true
thresh 10
scf_final_print true
$end

$molecule
-1 2
C -0.3759842492 2.2673991132 0.4098255275
C -1.7243829571 1.9357002083 0.5084396068
C -2.1867978797 0.6815733104 0.0712337157
C -1.2779064269 -0.2326749826 -0.4655228484
C 0.0801484928 0.0740730455 -0.5772881736
C 0.5068870926 1.3368498704 -0.1295521500
S -3.0136538725 2.9503770862 1.1516107162
C -3.6252770488 0.5358035238 0.2604853064
H -1.6491801273 -1.2026034317 -0.8030439044
H -7.4240506108 0.7077505420 0.9713850917
H -3.9865753509 -1.4394324185 -0.4962945793
H 2.8814360692 -0.1994897983 -0.2340448124
C -4.1984621375 1.6846437107 0.8343321604
C -6.6807062808 -1.7385365534 -0.1714286784
C -8.1672913082 -1.5050593584 0.1281286576
H -8.7472588797 -2.3958636873 -0.1575102686
H -8.3466181311 -1.3241391434 1.1992679986
C -5.5657286318 1.7423100105 1.0904303789
C -6.3561296248 0.6438679406 0.7663404875
C -5.8177998818 -0.5205862566 0.1909469693
C -4.4427130379 -0.5523759290 -0.0520318493
H -8.5696698955 -0.6513477768 -0.4387666390
C -6.5351537321 -2.0393117787 -1.6747611105
H -6.8508289034 -1.1757599056 -2.2802818211
H -7.1594526273 -2.9028929185 -1.9547799571
H -5.4958396433 -2.2782271560 -1.9460225519
C -6.2089881532 -2.9556789187 0.6455840476
H -6.3037766692 -2.7628854468 1.7254746608
H -6.8159832021 -3.8417103889 0.3993059902
H -5.1565408221 -3.2021206679 0.4386973555
H -6.0156840346 2.6311245769 1.5347002178
C 1.0301879529 -2.2289606325 -0.2923365088
H 0.0305741382 -2.6876362230 -0.2550071881
H 1.7291327986 -2.9818704448 -0.6907114575
H 1.3303307313 -1.9933730851 0.7405103649
H -0.0105920927 3.2374096140 0.7497478875
C 1.0467047430 -0.9630244590 -1.1691206683
C 0.6014507360 -1.3200484323 -2.5994954408
H 1.2932065630 -2.0532347368 -3.0443614031
H -0.4066513351 -1.7609158018 -2.6173560657
H 0.5893938104 -0.4249626604 -3.2403353359
C 2.4885414966 -0.4422128644 -1.2334033423
H 2.5703973661 0.4556393315 -1.8653482828
H 3.1421711506 -1.2141516110 -1.6672565614
H 1.5578902964 1.6145710043 -0.1985185727
$end

#2

The OptOmegaIPEA.pl script relies on specific printouts from the old SCF code. Try forcing it by adding

GEN_SCFMAN FALSE
SCF_FINAL_PRINT TRUE

to your $rem section.

#3

Thank you very much for your answer. That solved the problem.