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input.dat
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input.dat
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#! Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
import numpy as np
molecule water_trimer {
O -2.76373224 -1.24377706 -0.15444566
H -1.12357791 -2.06227970 -0.05243799
H -3.80792362 -2.08705525 1.06090407
--
O 2.46924614 -1.75437739 -0.17092884
H 3.76368260 -2.21425403 1.00846104
H 2.30598330 0.07098445 -0.03942473
--
O 0.29127930 3.00875625 0.20308515
H -1.21253048 1.95820900 0.10303324
H 0.10002049 4.24958115 -1.10222079
no_reorient
no_com
symmetry c1
units bohr
}
g, wfn = psi4.gradient('SCF/STO-3G', molecule=water_trimer, bsse_type='vmfc',
return_total_data=True, return_wfn=True)
core.clean()
grad_maxnb2 = np.array(
[[ 0.002155804191, -0.029634185797, 0.032376607396],
[-0.003170680084, 0.014254859601, -0.006078802815],
[ 0.012483476168, 0.023203573171, -0.025365946635],
[ 0.025226012667, 0.016325441914, 0.031594301626],
[-0.027006236709, -0.001406222833, -0.024814674937],
[-0.010724421068, -0.008596936788, -0.007375340751],
[-0.024435013809, 0.009777336603, -0.035394108341],
[ 0.012544129973, -0.004104715215, 0.008163796645],
[ 0.012926928671, -0.019819150657, 0.026894167812]])
grad_maxnb3 = np.array(
[[ 0.002219694063, 0.009321053605, -0.006605392323],
[ 0.004716622541, -0.000932172428, 0.004496896826],
[ 0.001311905336, -0.002455421929, 0.003035312701],
[-0.009018191555, -0.002317388378, -0.00680297185 ],
[ 0.001420670764, 0.002045748088, 0.003021479389],
[-0.001682106814, 0.004664038597, 0.003106497953],
[ 0.006639093791, -0.006637441486, 0.005420065144],
[-0.003115962895, -0.004227261417, -0.002455116289],
[-0.002491725232, 0.000538845348, -0.003216771551]])