I have used QChem EFP functionality to model a water based system as well as an ionic liquid (CAGE) based system. I followed the same approach for a mixture of these solvents computing excited states using TDDFT (wb97x-d/def2-svpd). Using this protocol on multiple configurations, I have been getting almost zero transition dipole and hence oscillator strength. I have a feeling that this could be due to improper modeling of the mixture’s chemistry that result in a weird transition density matrix. I am inclined to think like this because my protocol worked well with 100% water based and 100% CAGE based systems. I have attached the qchem input as follows:
$comment
PDB: so3sq_choline_geranate_50pcWater-extract.pdb.300
$end
$molecule
-3 1
C 31.576000 30.249001 22.479000
O 30.867001 29.541000 21.893999
C 31.667000 31.719999 22.527000
C 33.042000 31.520000 22.986000
O 33.884998 32.327000 23.024000
C 33.058998 30.087000 22.636999
C 33.727001 25.000000 21.750000
H 33.884998 23.933001 21.875999
C 32.573002 25.594999 22.183001
H 31.777000 24.983000 22.597000
C 32.570999 26.990000 22.424000
H 31.815001 27.556000 22.966000
N 33.643002 27.745001 22.014999
C 34.782001 27.190001 21.540001
C 34.902000 25.804001 21.507999
H 35.826000 25.290001 21.257999
C 33.972000 29.065001 22.389999
C 35.326000 29.273001 22.282000
C 35.887001 28.115000 21.732000
C 37.359001 27.837000 21.368999
H 37.519001 27.628000 20.305000
H 37.634998 26.974001 21.986000
H 38.028000 28.679001 21.577000
C 35.931000 29.910000 23.320999
C 31.437000 36.450001 20.212000
H 31.598000 37.282001 19.533001
C 32.563000 35.766998 20.665001
H 33.597000 36.053001 20.496000
C 32.480000 34.587002 21.421000
H 33.384998 34.005001 21.593000
N 31.155001 34.070999 21.679001
C 30.105000 34.674000 21.068001
C 30.193001 35.860001 20.323999
H 29.278000 36.206001 19.853001
C 30.782000 32.769001 22.007999
C 29.415001 32.653999 21.707001
C 28.954000 33.882000 21.291000
C 27.476000 34.323002 21.218000
H 27.113001 34.153000 22.238001
H 26.997000 33.784000 20.393000
H 27.410000 35.414001 21.139999
C 36.893002 30.917000 22.992001
H 37.147999 31.183001 21.969999
C 37.646000 31.565001 23.999001
H 38.417000 32.271000 23.705000
C 37.505001 31.177000 25.334000
C 36.563999 30.153000 25.561001
H 36.423000 29.670000 26.524000
C 35.848000 29.483999 24.643000
H 35.124001 28.757999 25.000999
O 38.183998 31.841000 26.339001
C 37.808998 31.663000 27.709999
H 36.737999 31.851999 27.853001
H 37.921001 30.625000 28.047001
C 38.569000 32.655998 28.525000
H 38.423000 32.460999 29.593000
H 38.222000 33.678001 28.330000
C 40.167000 32.601002 28.475000
H 40.528999 31.570000 28.570000
H 40.456001 33.033001 27.510000
C 40.826000 33.298000 29.645000
H 40.414001 32.985001 30.613001
H 40.631001 34.374001 29.737000
S 42.599998 32.903000 29.938999
O 43.056999 33.938999 30.851999
O 43.332001 32.926998 28.698000
O 42.664001 31.580000 30.525999
C 28.444000 31.632999 22.267000
C 27.434000 31.239000 21.412001
H 27.312000 31.643000 20.412001
C 26.455999 30.351000 21.829000
H 25.667999 30.051001 21.143999
C 26.552999 29.726999 23.110001
C 27.686001 30.047001 23.927000
H 27.840000 29.490999 24.847000
C 28.622999 31.014000 23.466999
H 29.448999 31.201000 24.148001
O 25.615999 28.864000 23.653999
C 24.308001 28.628000 23.082001
H 24.375000 28.059999 22.146000
H 23.770000 29.566000 22.895000
C 23.410999 27.767000 24.021999
H 23.010000 28.237000 24.927000
H 22.468000 27.624001 23.482000
C 24.205000 26.410000 24.301001
H 25.048000 26.579000 24.979000
H 24.563999 25.907000 23.395000
C 23.202999 25.482000 24.915001
H 22.584000 26.068001 25.605000
H 22.450001 25.122000 24.202000
S 24.011999 24.094999 25.778999
O 25.024000 23.641001 24.785999
O 24.653000 24.664000 26.924999
O 22.962999 23.132999 26.031000
Cl 20.256001 21.973000 32.866001
$end
$efp_fragments
choline_u
A01C 36.952999 32.122002 37.504002
A02H 35.903999 32.054001 37.212002
A03H 36.969002 32.578999 38.493999
geranate_u
A01C 48.383999 34.747002 39.943001
A02H 48.505001 35.403000 40.813000
A03H 48.250000 35.424999 39.092999
choline_u
A01C 43.141998 31.863001 42.666000
A02H 43.235001 32.125000 43.722000
A03H 42.661999 30.882999 42.681000
geranate_u
A01C 37.402000 14.899000 24.351999
A02H 37.799999 14.147000 23.662001
A03H 38.185001 15.661000 24.434000
choline_u
A01C 38.080002 44.845001 21.003000
A02H 37.505001 44.473000 21.853001
A03H 38.349998 45.872002 21.252001
geranate_u
A01C 29.598000 38.748001 11.091000
A02H 30.031000 38.535999 12.075000
A03H 28.617001 38.265999 11.019000
choline_u
A01C 32.205002 25.031000 15.998000
A02H 33.229000 24.673000 15.888000
A03H 31.958000 26.055000 16.280001
geranate_u
A01C 34.764999 19.355000 15.633000
A02H 34.764999 19.087000 16.695999
A03H 35.171001 20.357000 15.452000
choline_u
A01C 27.882999 20.601999 18.910999
A02H 28.580999 21.195999 19.504000
A03H 27.955000 20.896999 17.863001
geranate_u
A01C 25.674000 33.120998 29.492001
A02H 25.752001 34.133999 29.080999
A03H 25.042999 33.137001 30.388000
choline_u
A01C 35.233002 44.748001 25.403999
A02H 35.991001 45.452999 25.059999
A03H 34.338001 44.761002 24.780001
geranate_u
A01C 24.076000 44.172001 24.841999
A02H 24.233999 44.797001 23.955999
A03H 23.000000 44.203999 25.049000
choline_u
A01C 49.224998 27.861000 40.464001
A02H 50.098999 28.087000 41.076000
A03H 48.356998 28.136999 41.064999
geranate_u
A01C 47.728001 28.985001 17.313999
A02H 46.840000 28.906000 17.952000
A03H 48.332001 28.073000 17.240999
choline_u
A01C 34.763000 40.743000 19.941999
A02H 34.223000 40.319000 19.094999
A03H 34.960999 41.794998 19.729000
geranate_u
A01C 39.959000 17.504999 23.361000
A02H 40.152000 17.158001 24.382999
A03H 39.036999 17.004999 23.042000
choline_u
A01C 46.679001 28.995001 20.471001
A02H 46.765999 29.818001 19.760000
A03H 46.283001 28.080000 20.028999
geranate_u
A01C 24.677999 37.361000 11.303000
A02H 23.735001 36.972000 10.903000
A03H 24.309000 38.366001 11.540000
choline_u
A01C 47.620998 40.685001 33.535000
A02H 47.123001 41.610001 33.237999
A03H 47.221001 39.789001 33.058998
geranate_u
A01C 39.221001 35.141998 36.676998
A02H 40.066002 35.419998 37.318001
A03H 39.154999 34.063999 36.868000
choline_u
A01C 44.814999 34.084999 34.706001
A02H 45.368999 33.162998 34.889000
A03H 45.150002 34.466000 33.740002
geranate_u
A01C 44.834000 31.572001 13.008000
A02H 44.800999 30.750000 12.284000
A03H 44.356998 32.390999 12.458000
choline_u
A01C 19.664000 22.566999 29.410000
A02H 19.635000 22.820999 30.471001
A03H 18.687000 22.284000 29.016001
geranate_u
A01C 18.573999 20.070999 22.539000
A02H 17.990999 20.830999 23.072001
A03H 18.068001 19.122000 22.754000
choline_u
A01C 42.283001 29.606001 37.773998
A02H 41.615002 29.243000 36.992001
A03H 41.777000 29.914000 38.689999
geranate_u
A01C 51.979000 34.799000 24.355000
A02H 51.169998 34.139999 24.691999
A03H 51.856998 34.868000 23.268000
choline_u
A01C 24.461000 12.811000 21.919001
A02H 23.764000 12.766000 21.080999
A03H 25.518999 12.787000 21.653999
geranate_u
A01C 42.238998 43.292000 30.232000
A02H 42.429001 44.292000 29.825001
A03H 42.748001 43.186001 31.195999
choline_u
A01C 36.526001 34.627998 24.441000
A02H 36.682999 35.664001 24.136000
A03H 37.450001 34.395000 24.971001
geranate_u
A01C 31.945999 39.734001 36.151001
A02H 30.872999 39.525002 36.068001
A03H 32.013000 40.755001 35.758999
choline_u
A01C 26.045000 30.399000 14.304000
A02H 26.221001 31.421000 13.967000
A03H 25.150000 30.014999 13.811000
geranate_u
A01C 29.156000 35.396000 13.320000
A02H 28.363001 36.046001 12.932000
A03H 30.044001 35.868000 12.885000
choline_u
A01C 21.622999 16.785000 27.785999
A02H 21.171000 17.650999 28.273001
A03H 20.790001 16.094000 27.648001
geranate_u
A01C 52.709999 29.113001 27.718000
A02H 53.556000 28.674999 27.177000
A03H 52.626999 28.421000 28.563999
choline_u
A01C 26.563000 37.877998 31.801001
A02H 26.622999 38.672001 32.546001
A03H 26.434999 38.340000 30.820999
geranate_u
A01C 14.624000 20.052000 24.778000
A02H 15.109000 20.270000 23.820000
A03H 13.732000 20.688000 24.809000
choline_u
A01C 45.655998 35.331001 30.976000
A02H 44.971001 35.435001 31.819000
A03H 45.668999 34.320999 30.563000
geranate_u
A01C 34.237000 23.157000 28.541000
A02H 35.035000 22.610001 28.025000
A03H 34.742001 23.545000 29.433001
choline_u
A01C 24.110001 21.754000 20.889999
A02H 23.275999 21.087000 20.669001
A03H 25.056000 21.379000 20.497000
geranate_u
A01C 47.631001 32.500999 31.518000
A02H 47.783001 33.547001 31.806999
A03H 46.828999 32.667999 30.791000
choline_u
A01C 26.628000 22.455000 15.340000
A02H 26.580000 22.148001 16.386000
A03H 27.354000 21.739000 14.951000
geranate_u
A01C 17.330000 28.459999 26.775999
A02H 17.431999 28.395000 25.687000
A03H 16.938000 29.452000 27.030001
choline_u
A01C 34.016998 39.907001 30.962000
A02H 35.083000 39.806999 31.169001
A03H 33.930000 40.993999 30.917999
geranate_u
A01C 32.098000 46.313999 19.695000
A02H 31.993999 46.331001 18.604000
A03H 32.183998 47.375000 19.957001
choline_u
A01C 27.318001 29.166000 28.055000
A02H 27.830000 28.798000 28.945000
A03H 27.896999 29.149000 27.129999
geranate_u
A01C 18.753000 40.000999 27.382999
A02H 17.864000 40.397999 26.881001
A03H 18.465000 38.944000 27.417000
choline_u
A01C 40.393002 23.591999 32.835999
A02H 40.981998 22.795000 32.379002
A03H 39.398998 23.462000 32.403999
geranate_u
A01C 30.214001 36.415001 25.040001
A02H 30.830000 36.229000 24.153000
A03H 30.290001 37.484001 25.267000
choline_u
A01C 24.268999 21.257999 28.760000
A02H 23.726000 21.927999 28.091000
A03H 24.341000 20.218000 28.438999
geranate_u
A01C 42.807999 37.334999 19.781000
A02H 43.490002 37.794998 19.056999
A03H 42.148998 38.178001 20.016001
choline_u
A01C 18.580000 18.884001 30.754000
A02H 19.054001 19.694000 31.311001
A03H 18.421000 19.073000 29.691000
geranate_u
A01C 51.125999 35.452999 34.012001
A02H 52.021000 35.597000 33.395000
A03H 51.102001 34.393002 34.290001
choline_u
A01C 46.967999 26.653000 34.511002
A02H 48.006001 26.983000 34.462002
A03H 46.313999 27.514999 34.375000
geranate_u
A01C 36.828999 35.987999 18.868000
A02H 37.127998 36.419998 17.906000
A03H 35.770000 35.703999 18.889000
choline_u
A01C 28.330999 40.390999 26.094999
A02H 28.202000 39.563999 26.794001
A03H 27.552999 40.453999 25.333000
geranate_u
A01C 14.704000 28.131001 31.365999
A02H 15.102000 27.665001 30.457001
A03H 15.559000 28.041000 32.046001
choline_u
A01C 15.539000 24.632999 31.330000
A02H 14.815000 24.166000 30.660000
A03H 15.391000 25.627001 31.753000
geranate_u
A01C 38.289001 25.200001 28.791000
A02H 37.705002 26.122999 28.884001
A03H 37.979000 24.539000 27.974001
choline_u
A01C 35.632000 44.123001 15.033000
A02H 34.837002 44.842999 14.835000
A03H 36.234001 44.230000 15.937000
geranate_u
A01C 19.778000 33.923000 19.219000
A02H 19.500000 34.821999 19.781000
A03H 20.872999 33.889000 19.249001
choline_u
A01C 21.127001 28.606001 17.330000
A02H 21.532000 27.945999 18.099001
A03H 21.885000 29.375999 17.174999
geranate_u
A01C 46.365002 38.995998 40.799999
A02H 47.117001 38.362999 40.313999
A03H 46.921001 39.926998 40.959000
choline_u
A01C 41.115002 38.092999 25.466999
A02H 40.969002 38.766998 26.313000
A03H 41.060001 37.057999 25.809000
geranate_u
A01C 40.105999 40.180000 16.750999
A02H 39.563999 40.743999 15.983000
A03H 39.290001 39.771000 17.357000
choline_u
A01C 30.322001 31.218000 33.230000
A02H 30.163000 31.488001 32.185001
A03H 31.294001 31.511999 33.629002
geranate_u
A01C 35.412998 36.438000 15.328000
A02H 35.112999 35.532001 14.791000
A03H 35.728001 36.084999 16.316999
choline_u
A01C 28.455999 21.360001 35.140999
A02H 28.612000 20.509001 34.474998
A03H 28.615999 20.973000 36.147999
geranate_u
A01C 43.168999 23.962999 27.441999
A02H 44.126999 23.806999 26.933001
A03H 42.903999 25.018000 27.312000
choline_u
A01C 42.588001 31.948999 25.405001
A02H 42.563000 31.775999 26.482000
A03H 41.567001 32.108002 25.055000
geranate_u
A01C 41.591999 27.799999 22.135000
A02H 40.597000 28.260000 22.113001
A03H 41.569000 27.061001 22.944000
choline_u
A01C 43.830002 29.671000 27.711000
A02H 44.376999 30.125000 26.884001
A03H 43.081001 29.014000 27.267000
geranate_u
A01C 17.747999 25.622000 19.608999
A02H 18.825001 25.525999 19.430000
A03H 17.454000 24.657000 20.037001
choline_u
A01C 28.275000 26.926001 18.056000
A02H 28.969999 27.431999 17.385000
A03H 28.475000 25.856001 17.974001
geranate_u
A01C 24.927000 25.223000 36.862999
A02H 24.326000 24.306999 36.905998
A03H 24.287001 26.099001 37.014999
choline_u
A01C 30.545000 18.108000 26.343000
A02H 30.929001 19.122999 26.452000
A03H 31.245001 17.374001 26.745001
geranate_u
A01C 15.959000 30.224001 20.211000
A02H 16.547001 31.148001 20.254000
A03H 16.690001 29.410000 20.155001
choline_u
A01C 28.025999 44.671001 16.959000
A02H 27.047001 44.208000 17.094000
A03H 28.230000 45.355999 17.784000
geranate_u
A01C 45.942001 25.528000 19.837999
A02H 46.680000 26.146999 19.315001
A03H 45.202999 26.201000 20.288000
choline_u
A01C 20.575001 31.593000 29.860001
A02H 20.044001 30.740999 29.433001
A03H 20.066000 32.546001 29.708000
geranate_u
A01C 40.925999 37.699001 30.468000
A02H 41.889999 37.403000 30.040001
A03H 41.039001 37.293999 31.480000
choline_u
A01C 36.233002 30.660000 13.797000
A02H 36.858002 29.781000 13.630000
A03H 36.731998 31.614000 13.624000
geranate_u
A01C 21.316999 17.900000 17.653999
A02H 20.958000 16.871000 17.767000
A03H 21.224001 18.142000 16.589001
choline_u
A01C 36.390999 33.558998 31.370001
A02H 37.012001 34.262001 30.813999
A03H 37.034000 33.095001 32.119999
geranate_u
A01C 50.561001 27.905001 33.500000
A02H 50.528000 27.045000 34.179001
A03H 49.797001 28.556000 33.942001
choline_u
A01C 32.212002 28.267000 30.632000
A02H 31.584000 27.546000 30.108000
A03H 31.594999 29.004000 31.148001
geranate_u
A01C 37.462002 22.917000 13.211000
A02H 38.226002 22.757000 12.441000
A03H 37.323002 21.851000 13.420000
choline_u
A01C 21.089001 27.782000 33.466999
A02H 21.837999 28.549999 33.667000
A03H 20.931999 27.753000 32.388000
geranate_u
A01C 17.544001 40.752998 18.820999
A02H 17.391001 41.214001 19.804001
A03H 18.612000 40.518002 18.754000
choline_u
A01C 39.757999 27.612000 32.199001
A02H 38.905998 27.521000 31.524000
A03H 40.702999 27.364000 31.712999
geranate_u
A01C 34.077999 30.747999 18.079000
A02H 34.436001 31.289000 17.195000
A03H 35.018002 30.295000 18.414000
WATER_L
A01O1 26.232000 26.191999 31.362000
A02H2 26.650000 25.577999 31.966000
A03H3 25.666000 26.726999 31.919001
WATER_L
A01O1 24.371000 20.601000 24.910000
A02H2 24.082001 21.476999 25.165001
A03H3 23.802999 20.365999 24.174999
WATER_L
A01O1 34.887001 39.175999 25.099001
A02H2 33.973999 39.425999 24.955999
A03H3 35.120998 38.669998 24.320999
WATER_L
A01O1 23.944000 21.520000 32.574001
A02H2 23.334999 22.190001 32.263000
A03H3 24.757999 21.995001 32.741001
WATER_L
A01O1 30.413000 35.171001 31.622999
A02H2 31.047001 35.477001 32.271000
A03H3 30.802000 35.403000 30.778999
WATER_L
A01O1 45.217999 38.214001 26.347000
A02H2 45.064999 38.256001 25.403000
A03H3 45.002998 39.091000 26.664000
WATER_L
A01O1 47.110001 27.125000 25.125000
A02H2 46.407001 27.773001 25.080000
A03H3 47.912998 27.645000 25.167999
WATER_L
A01O1 18.059999 26.403000 31.524000
A02H2 17.645000 26.754999 32.312000
A03H3 18.812000 26.976000 31.374001
WATER_L
A01O1 26.040001 18.631001 25.589001
A02H2 25.417000 19.304001 25.316999
A03H3 25.732000 18.354000 26.452000
WATER_L
A01O1 26.761000 21.514999 22.914000
A02H2 26.174999 21.792000 23.618999
A03H3 26.669001 20.562000 22.888000
WATER_L
A01O1 25.379999 18.962000 22.021999
A02H2 25.438999 18.908001 21.069000
A03H3 24.441000 19.018999 22.201000
WATER_L
A01O1 47.376999 30.438000 26.247000
A02H2 48.176998 30.007999 25.945999
A03H3 46.730999 30.245001 25.568001
WATER_L
A01O1 43.223000 27.297001 33.659000
A02H2 43.799000 28.031000 33.445000
A03H3 43.200001 26.770000 32.860001
WATER_L
A01O1 34.523998 32.900002 28.541000
A02H2 34.317001 32.001999 28.798000
A03H3 33.674000 33.292999 28.337999
WATER_L
A01O1 24.679001 28.351000 32.567001
A02H2 25.249001 28.903999 32.032001
A03H3 24.497999 28.877001 33.346001
WATER_L
A01O1 27.253000 24.340000 23.386999
A02H2 27.264000 23.450001 23.035000
A03H3 26.540001 24.337000 24.024000
WATER_L
A01O1 26.768000 16.773001 23.351000
A02H2 26.834000 17.212999 24.198000
A03H3 26.437000 17.445999 22.757000
WATER_L
A01O1 26.934000 23.635000 18.558001
A02H2 26.573000 24.115000 17.812000
A03H3 27.882000 23.735001 18.471001
WATER_L
A01O1 25.471001 25.389999 17.073000
A02H2 25.260000 25.712000 16.195999
A03H3 25.176001 26.086000 17.660999
WATER_L
A01O1 22.475000 31.311001 14.978000
A02H2 21.822001 31.993000 15.133000
A03H3 22.785999 31.474001 14.088000
WATER_L
A01O1 32.221001 31.648001 30.292000
A02H2 32.657001 31.089001 29.649000
A03H3 31.908001 32.396999 29.785000
WATER_L
A01O1 28.802000 27.733000 30.871000
A02H2 28.236000 28.489000 31.031000
A03H3 28.282000 26.981001 31.153999
WATER_L
A01O1 48.152000 39.398998 28.729000
A02H2 48.172001 38.612000 29.274000
A03H3 47.236000 39.480000 28.459999
WATER_L
A01O1 22.138000 19.483000 33.608002
A02H2 22.629000 20.180000 33.173000
A03H3 21.305000 19.889000 33.846001
WATER_L
A01O1 37.173000 27.127001 34.074001
A02H2 37.167000 26.944000 35.014000
A03H3 36.831001 26.327999 33.672001
$end
$rem
JOBTYPE SP
METHOD wb97x-d
BASIS gen
BASIS2 STO-3G
PURECART 1111
!tddft parameters
CIS_N_ROOTS 5
CIS_SINGLETS true
CIS_TRIPLETS false
RPA true
!efp parameters
EFP true
EFP_FRAGMENTS_ONLY false
EFP_COORD_XYZ true
EFP_DIRECT_POLARIZATION_DRIVER true
EFP_EXREP false
EFP_DISP false
!EFP_ELEC_DAMP 2 !Overlap-based damping and 2 for Screen-based damping
!EFP_DISP_DAMP 1 !TT damping and 2 for Overlap-based damping
!EFP_POL_DAMP 1
!scf
THRESH 14
!S2THRESH 12
MAX_SCF_CYCLES 120
SCF_CONVERGENCE 8
!SCF_GUESS read
MEM_TOTAL 16000 ! Specify memory in megabytes (16 GB)
$end
$basis
H 0
def2-svp
****
Na 0
def2-svpd
****
Cl 0
def2-svpd
****
C 0
S 5 1.00
1238.4016938 0.54568832082D-02
186.29004992 0.40638409211D-01
42.251176346 0.18025593888
11.676557932 0.46315121755
3.5930506482 0.44087173314
S 1 1.00
0.40245147363 1.0000000
S 1 1.00
0.13090182668 1.0000000
S 1 1.00
0.67053540256D-01 1.0000000
P 3 1.00
9.4680970621 0.38387871728D-01
2.0103545142 0.21117025112
0.54771004707 0.51328172114
P 1 1.00
0.15268613795 1.0000000
D 1 1.00
0.8000000 1.0000000
****
N 0
S 5 1.00
1712.8415853 -0.53934125305D-02
257.64812677 -0.40221581118D-01
58.458245853 -0.17931144990
16.198367905 -0.46376317823
5.0052600809 -0.44171422662
S 1 1.00
0.58731856571 1.0000000
S 1 1.00
0.18764592253 1.0000000
S 1 1.00
0.96171241529D-01 1.0000000
P 3 1.00
13.571470233 -0.40072398852D-01
2.9257372874 -0.21807045028
0.79927750754 -0.51294466049
P 1 1.00
0.21954348034 1.0000000
D 1 1.00
1.0000000 1.0000000
****
O 0
S 5 1.00
2266.1767785 -0.53431809926D-02
340.87010191 -0.39890039230D-01
77.363135167 -0.17853911985
21.479644940 -0.46427684959
6.6589433124 -0.44309745172
S 1 1.00
0.80975975668 1.0000000
S 1 1.00
0.25530772234 1.0000000
S 1 1.00
0.76572453250D-01 1.0000000
P 3 1.00
17.721504317 0.43394573193D-01
3.8635505440 0.23094120765
1.0480920883 0.51375311064
P 1 1.00
0.27641544411 1.0000000
P 1 1.00
0.69002276350D-01 1.0000000
D 1 1.00
1.2000000 1.0000000
****
S 0
S 5 1.00
9184.9303010 -0.22294387756D-02
1381.5105503 -0.16683029937D-01
313.87147580 -0.75262436116D-01
88.053870623 -0.19376827038
27.039914905 -0.17718020803
S 3 1.00
45.648731303 -0.10736062573
4.9664522326 0.65066293018
2.0116242047 0.59712155354
S 1 1.00
0.35661077013 1.0000000
S 1 1.00
0.13507221477 1.0000000
S 1 1.00
0.44999823506D-01 1.0000000
P 5 1.00
261.98233439 -0.92729929822D-02
61.306894736 -0.66547669241D-01
19.103729887 -0.24828595903
6.6567720378 -0.48703847402
2.3959635161 -0.39337850312
P 1 1.00
0.61776161679 1.0000000
P 1 1.00
0.16993376871 1.0000000
P 1 1.00
0.41706793676D-01 1.0000000
D 1 1.00
0.5500000 1.0000000
****
$end
Is there anything I should consider when applying EFP for mixed sytems?
Appreciate any insight you can provide.
Thanks!
PS: I am happy to share my efp parameters via email if required.