Hello!
I have a problem with calculations using PSI4 v 1.4. After adding frequency(“scf”) the calculations do not terminate successfully. In terminal there is following information:
Optimizer: Optimization complete!
Unicestwiony
In polish Unicestwiony is annihilated/obliterated (I do not know why it tells me that in polish). I wanted to calculate Gibbs free energy. Below is my input file:
memory 2GB
molecule {
0 1
C -4.558341 -1.244016 0.916841
C -3.714033 -0.332069 0.020403
C -4.712185 0.399672 -0.870459
O -3.072837 0.612878 0.782314
P -1.410183 0.666211 0.535435
C -0.983504 0.657322 -1.221634
O -0.918688 1.974294 1.165732
O -0.616889 -0.665600 1.266872
N 0.713701 -0.852166 0.973866
C 1.449793 0.051456 0.462236
C 2.880556 -0.175561 0.156338
C 3.598087 -1.323390 0.361880
C 4.883328 -1.088352 -0.065263
C 4.959334 0.224471 -0.541432
N 3.714017 0.716386 -0.377382
N 6.098783 0.868002 -1.071178
O 7.271051 0.183584 -1.148746
O 6.019099 2.036261 -1.455316
H -3.911868 -1.933258 1.480713
H -5.146666 -0.569599 1.571610
H -5.255672 -1.766958 0.217500
H -3.052390 -0.917521 -0.640572
H -4.214398 0.960472 -1.674241
H -5.497277 -0.301217 -1.249514
H -5.270243 1.141249 -0.238754
H -1.868285 0.492241 -1.869251
H -0.523784 1.628236 -1.497228
H -0.223946 -0.129120 -1.468572
H 1.004233 1.013120 0.248185
H 3.191186 -2.236187 0.788120
H 5.722797 -1.793517 -0.046164
H 3.445226 1.702676 -0.647497
}
set{
basis def2-SVP
dft_spherical_points 590
dft_radial_points 99
maxiter 500
geom_maxiter 500
}
optimize("scf")
frequency("scf")
energy("b3lyp")
When giving me some advice please keep in mind that I have almost no experience and barely any theoretical knowledge in quantum chemistry. If you also could give me some hints how to make these calculations considering that the molecule is in water solution.
Thank you in advance.