Hi, Edo
Thank you for your replying and checking.
>it should automatically set to zero tiny values.
Actually, almost all of tiny values are set as zero even if the "E"-missing occurs.
My input files are shown below:
TITLE "pcbm_pf12tbt-1_hf_631gs_ct2gs_homo-lumo"
restart pcbm_pf12tbt-1_hf_631gs_ct2gs_homo-lumo
permanent_dir ../perm
scratch_dir /work/users/uh4/
echo
memory stack 1000 heap 2000 global 1024 mb noverify
set geometry pcbm_pt12
dplot
TITLE chargeDensityDFT
vectors ../perm/gs.movecs
LimitXYZ
-30.0 30.0 150
-20.0 20.0 100
-20.0 20.0 100
spin total
gaussian
output chargeDensityDFT.cube
end
task dplot
dplot
TITLE chargeDensityCDFT
vectors ../perm/et.movecs
LimitXYZ
-30.0 30.0 150
-20.0 20.0 100
-20.0 20.0 100
spin total
gaussian
output chargeDensityCDFT.cube
end
task dplot
TITLE "pcbm_pf12tbt-1_hf_631gs_ct2gs_homo-lumo"
start pcbm_pf12tbt-1_hf_631gs_ct2gs_homo-lumo
permanent_dir ./perm
scratch_dir /work/users/uh4/
echo
memory stack 1000 heap 2000 global 1024 mb noverify
geometry pcbm_pt12 units angstroms print xyz noautoz noautosym
load format xyz /home/users/uh4/research-ccpg/OrgSolCells/pcbm_pf12tbt/pcbm_pf12tbtx2/pm3d_opt/optimized_structure/pcbm_pf12tbtx2fixed_pm3d_opted.xyz
end
basis
* library 6-31G*
end
set geometry pcbm_pt12
dft
xc HFexch
odft
iterations 1000
mult 1
direct
mulliken
vectors input atomic output ./perm/gs.movecs
end
charge 0
task dft
set geometry pcbm_pt12
dft
xc HFexch
odft
iterations 1000
mult 1
direct
convergence nolevelshifting
cdft 107 194 charge -1.0
mulliken
vectors input ./perm/gs.movecs swap beta 486 487 output ./perm/et.movecs
end
charge 0
task dft
et
vectors reactants et.movecs
vectors products gs.movecs
fock
end
task scf et
The structure file:
194
1-106:pf12tbt, 107-194:pcbm
C -1.938148e+01 1.909600e+00 -1.220630e+00
C -1.869910e+01 3.075380e+00 -9.877600e-01
S -1.835764e+01 5.201900e-01 -1.092950e+00
C -1.732568e+01 2.852860e+00 -7.104400e-01
C -1.695549e+01 1.519630e+00 -7.329400e-01
H -2.043347e+01 1.786760e+00 -1.445760e+00
H -1.915967e+01 4.057580e+00 -1.006650e+00
H -1.662834e+01 3.652260e+00 -4.862200e-01
C -1.284697e+01 2.579000e-02 -7.543000e-02
C -1.318604e+01 1.361700e+00 -2.523700e-01
C -1.396213e+01 -8.893600e-01 -1.307400e-01
C -1.450282e+01 1.823550e+00 -4.743100e-01
C -1.532186e+01 -4.057300e-01 -3.508700e-01
C -1.561222e+01 9.921000e-01 -5.236600e-01
H -1.463683e+01 2.889840e+00 -6.215400e-01
H -1.240244e+01 2.113430e+00 -2.284300e-01
N -1.389904e+01 -2.217430e+00 2.330000e-03
N -1.623227e+01 -1.381660e+00 -3.754400e-01
S -1.542989e+01 -2.793420e+00 -1.407000e-01
C -8.961250e+00 -5.253400e-01 4.450900e-01
C -9.590480e+00 -1.749800e+00 5.313500e-01
S -1.014061e+01 7.315500e-01 1.313800e-01
C -1.099378e+01 -1.693200e+00 3.614000e-01
C -1.147866e+01 -4.170100e-01 1.380300e-01
H -1.164471e+01 -2.555060e+00 4.080100e-01
H -9.050570e+00 -2.666650e+00 7.418400e-01
C -7.533830e+00 -2.390200e-01 5.669400e-01
C -7.061230e+00 1.040300e+00 9.303200e-01
C -6.595360e+00 -1.266270e+00 3.194500e-01
C -5.698920e+00 1.306090e+00 1.046800e+00
H -7.776970e+00 1.829800e+00 1.142530e+00
C -5.243320e+00 -1.005140e+00 4.423200e-01
H -6.943070e+00 -2.248010e+00 9.910000e-03
C -4.784600e+00 2.785900e-01 8.036600e-01
H -5.359190e+00 2.299000e+00 1.329850e+00
C -3.325750e+00 2.564600e-01 8.379000e-01
C -2.889210e+00 -1.040220e+00 4.962400e-01
C -2.393570e+00 1.255630e+00 1.126610e+00
C -1.540920e+00 -1.340860e+00 4.344900e-01
C -1.036060e+00 9.495500e-01 1.073620e+00
H -2.716310e+00 2.257830e+00 1.396660e+00
C -5.842300e-01 -3.426100e-01 7.271900e-01
H -1.209190e+00 -2.332390e+00 1.385600e-01
H -3.088200e-01 1.717700e+00 1.321410e+00
C -4.074270e+00 -1.952630e+00 2.121400e-01
C -4.049420e+00 -2.469870e+00 -1.238930e+00
H -4.942990e+00 -3.073380e+00 -1.440810e+00
H -4.022720e+00 -1.636440e+00 -1.949190e+00
H -3.164330e+00 -3.097160e+00 -1.401870e+00
C -4.115740e+00 -3.142170e+00 1.190350e+00
H -4.134140e+00 -2.792970e+00 2.228490e+00
H -5.011270e+00 -3.749420e+00 1.009210e+00
H -3.233000e+00 -3.778410e+00 1.050350e+00
C 8.397000e-01 -6.665000e-01 6.661400e-01
C 1.426170e+00 -1.913620e+00 7.680600e-01
S 2.061950e+00 5.650900e-01 4.415200e-01
C 2.833230e+00 -1.884640e+00 6.708700e-01
H 8.546400e-01 -2.818590e+00 9.434100e-01
C 3.361990e+00 -6.165300e-01 4.875100e-01
H 3.450380e+00 -2.772060e+00 7.565300e-01
C 4.768140e+00 -2.796300e-01 3.292600e-01
C 5.742740e+00 -1.257550e+00 1.775200e-01
C 5.266650e+00 1.070050e+00 3.165100e-01
C 7.119500e+00 -9.763400e-01 3.968000e-02
H 5.443260e+00 -2.299820e+00 1.508300e-01
C 6.688650e+00 1.365840e+00 1.709000e-01
N 4.508750e+00 2.162350e+00 4.314700e-01
C 7.658470e+00 3.055200e-01 3.110000e-02
H 7.783450e+00 -1.828120e+00 -7.611000e-02
N 6.949480e+00 2.676370e+00 1.835200e-01
S 5.515700e+00 3.456350e+00 3.608100e-01
C 9.082140e+00 5.605100e-01 -1.105300e-01
S 1.024421e+01 -7.651900e-01 -1.751400e-01
C 9.750030e+00 1.767900e+00 -2.105400e-01
C 1.159884e+01 3.314600e-01 -3.549100e-01
C 1.115155e+01 1.636280e+00 -3.472300e-01
H 9.229690e+00 2.715290e+00 -1.947300e-01
C 1.297647e+01 -1.413800e-01 -4.743400e-01
H 1.182174e+01 2.480480e+00 -4.677300e-01
C 1.328153e+01 -1.437770e+00 -9.404600e-01
C 1.403810e+01 7.223300e-01 -1.232200e-01
C 1.459919e+01 -1.875630e+00 -1.060460e+00
H 1.247178e+01 -2.101250e+00 -1.231810e+00
C 1.534554e+01 2.909100e-01 -2.509300e-01
H 1.381861e+01 1.712770e+00 2.658400e-01
C 1.563674e+01 -1.006810e+00 -7.173400e-01
H 1.480939e+01 -2.877810e+00 -1.425210e+00
C 1.662451e+01 1.049430e+00 7.238000e-02
C 1.708984e+01 -1.178040e+00 -7.369900e-01
C 1.768386e+01 1.466000e-02 -2.783700e-01
C 1.668577e+01 1.433670e+00 1.563350e+00
C 1.676151e+01 2.313110e+00 -7.985400e-01
C 1.787902e+01 -2.266350e+00 -1.115150e+00
C 1.906546e+01 1.270900e-01 -1.943000e-01
H 1.587432e+01 2.130040e+00 1.808710e+00
H 1.658864e+01 5.463000e-01 2.198270e+00
H 1.764133e+01 1.922990e+00 1.789090e+00
H 1.671801e+01 2.059030e+00 -1.863240e+00
H 1.595139e+01 3.017880e+00 -5.732400e-01
H 1.771808e+01 2.810600e+00 -5.961500e-01
C 1.926912e+01 -2.149220e+00 -1.029630e+00
H 1.742253e+01 -3.187320e+00 -1.469450e+00
C 1.985931e+01 -9.637400e-01 -5.729700e-01
H 1.952613e+01 1.046490e+00 1.600100e-01
H 1.989906e+01 -2.985890e+00 -1.320160e+00
H 2.094191e+01 -8.902500e-01 -5.119600e-01
C -1.167586e+00 3.008800e+00 -7.957601e+00
C -7.158734e-01 2.035727e+00 -8.926534e+00
C -1.485174e+00 9.396285e-01 -9.213686e+00
C -8.907681e-01 -3.845615e-01 -9.553629e+00
C -2.695175e-02 -6.913483e-01 -1.075076e+01
C 1.960282e-01 3.784706e-01 -1.179916e+01
H 8.677364e-01 -2.290909e-02 -1.257468e+01
C -1.062496e+00 9.368020e-01 -1.242737e+01
C -1.723260e+00 1.368885e-02 -1.342955e+01
H -2.050743e+00 5.849212e-01 -1.431046e+01
H -9.996112e-01 -7.315554e-01 -1.379799e+01
C -2.937223e+00 -6.938786e-01 -1.289054e+01
O -3.280392e+00 -1.741184e+00 -1.363529e+01
C -4.264555e+00 -2.603227e+00 -1.323516e+01
H -4.309139e+00 -3.299181e+00 -1.406620e+01
H -5.220558e+00 -2.105877e+00 -1.309837e+01
H -3.972675e+00 -3.117926e+00 -1.232148e+01
O -3.607074e+00 -4.470543e-01 -1.194210e+01
H -7.871243e-01 1.868224e+00 -1.294395e+01
H -1.768472e+00 1.236022e+00 -1.163429e+01
H 7.427631e-01 1.218633e+00 -1.133949e+01
C -1.558477e-02 -2.060035e+00 -1.132559e+01
C 1.185343e+00 -2.580358e+00 -1.180172e+01
C 1.217561e+00 -3.845551e+00 -1.236196e+01
H 2.157137e+00 -4.249892e+00 -1.272743e+01
C 5.534711e-02 -4.596158e+00 -1.245787e+01
H 8.274183e-02 -5.585906e+00 -1.290418e+01
C -1.139061e+00 -4.081913e+00 -1.198136e+01
H -2.058294e+00 -4.657220e+00 -1.205867e+01
H 2.096704e+00 -1.991273e+00 -1.172777e+01
C -1.173541e+00 -2.821658e+00 -1.140801e+01
H -2.113445e+00 -2.429494e+00 -1.101671e+01
C 6.372409e-01 -5.067097e-01 -9.407008e+00
C 1.363037e+00 7.086387e-01 -8.946820e+00
C 2.404006e+00 3.222563e-01 -8.031390e+00
C 2.264163e+00 -1.092665e+00 -7.760648e+00
C 2.544017e+00 -1.581902e+00 -6.500235e+00
C 1.680126e+00 -2.578459e+00 -5.913001e+00
C 5.796895e-01 -3.023714e+00 -6.617860e+00
C 3.021390e-01 -2.508512e+00 -7.940329e+00
C -1.153363e+00 -2.388291e+00 -8.072576e+00
C -1.745697e+00 -2.833307e+00 -6.831454e+00
C -2.870430e+00 -2.207380e+00 -6.332180e+00
C -3.442425e+00 -1.094881e+00 -7.052277e+00
C -2.863023e+00 -6.750058e-01 -8.233460e+00
C -3.908765e+00 -1.216818e-01 -6.081789e+00
C -3.775204e+00 1.224315e+00 -6.341430e+00
C -3.169087e+00 1.665147e+00 -7.584392e+00
C -3.346674e+00 2.127482e+00 -5.290915e+00
C -2.478027e+00 3.124979e+00 -5.886586e+00
C -1.379137e+00 3.584262e+00 -5.193266e+00
C -1.169004e-01 3.779023e+00 -5.881976e+00
C 9.515618e-01 3.395606e+00 -4.978465e+00
C 2.071173e+00 2.756685e+00 -5.466510e+00
C 2.178908e+00 2.466038e+00 -6.883686e+00
C 1.157753e+00 2.821054e+00 -7.742304e+00
C 2.646822e+00 1.641800e+00 -4.738292e+00
C 3.109215e+00 6.653876e-01 -5.705670e+00
C 2.070680e+00 1.220228e+00 -3.559115e+00
C 1.929660e+00 -1.977912e-01 -3.288774e+00
C 2.372733e+00 -1.126105e+00 -4.206261e+00
C 6.641613e-01 -3.990348e-01 -2.611866e+00
C -9.323548e-02 -1.518667e+00 -2.876034e+00
C 3.699233e-01 -2.491980e+00 -3.844948e+00
C -7.843386e-01 -2.970995e+00 -4.582060e+00
C -1.960622e+00 -2.300327e+00 -4.060332e+00
C -1.531438e+00 -1.398761e+00 -3.009725e+00
C -2.140574e+00 -1.701932e-01 -2.862997e+00
C -3.212190e+00 2.202804e-01 -3.758413e+00
C -1.343050e+00 1.005813e+00 -2.578046e+00
C -1.917064e+00 2.124008e+00 -3.301507e+00
C 2.444379e-02 8.932994e-01 -2.459169e+00
C 8.932077e-01 1.894043e+00 -3.046696e+00
C 3.484619e-01 2.956139e+00 -3.735669e+00
C -1.091861e+00 3.072648e+00 -3.867734e+00
C -3.072524e+00 1.638313e+00 -4.031122e+00
C -3.620731e+00 -6.380419e-01 -4.757477e+00
C -2.978565e+00 -1.929633e+00 -4.912178e+00
C -6.804886e-01 -3.227823e+00 -5.931693e+00
C 1.571244e+00 -2.300976e+00 -4.493135e+00
C 2.976054e+00 -6.811628e-01 -5.447387e+00
C 2.816813e+00 1.179332e+00 -7.030770e+00
C 1.136472e+00 -1.584242e+00 -8.509219e+00
C -1.711793e+00 -1.351501e+00 -8.771234e+00
C -2.723041e+00 7.390481e-01 -8.506362e+00
C 7.399499e-01 1.917995e+00 -8.790931e+00
C -1.545896e-02 3.497411e+00 -7.226802e+00
C -2.371176e+00 2.834864e+00 -7.304151e+00
May I send the output cubes?
Please tell me another way to send the cubes because the size of cube is ca. 20MB if you need the cubes.
Thank you very much for your kindness.
My best,
futofuji
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