Is there a way to print specific COVP indices beyond what is already printed out with ‘eda_covp true’ and ‘eda_print_covp automated’? I am using EDA2.
I am comparing COVPs between one equilibrium and 2 perturbed geometries. The pair I am interested in is significant (and therefore printed) for the equilibrium calculation but not for the perturbed system.
Thanks!
Hi Shaama,
This is possible. You can use an input similar to the following:
$molecule
0 1
--
0 1
O -1.521720 0.129941 0.000000
H -1.924536 -0.737533 0.000000
H -0.571766 -0.039961 0.000000
--
0 1
O 1.362840 -0.099704 0.000000
H 1.727645 0.357101 -0.759281
H 1.727645 0.357101 0.759281
$end
$rem
JOBTYPE EDA
METHOD B3LYP
BASIS 6-31+G(d)
BASIS_LIN_DEP_THRESH 6
THRESH 14
SCF_CONVERGENCE 8
MAXSCF 200
EDA_COVP TRUE
EDA_PRINT_COVP TRUE ! instead of "automated", just set it to TRUE
MAKE_CUBE_FILES TRUE
PLOTS TRUE !new format for the plot section
$end
$plots
grid_points 50 50 50
alpha_molecular_orbital 11-12
$end
This will print the 6th pair of COVP (orbitals 11 and 12). If you don’t know the orbital indexes beforehand, I would suggest you run the job twice, where the first job only performs the COVP analysis and skips the visualization:
$rem
JOBTYPE EDA
METHOD B3LYP
BASIS 6-31+G(d)
BASIS_LIN_DEP_THRESH 6
THRESH 14
SCF_CONVERGENCE 8
MAXSCF 200
EDA_COVP TRUE
$end
From the output of the first job, you can find a list of COVPs, from which you could figure out which orbitals you might want to plot:
D A dE (kJ/mol) dQ (me-) idx(D) idx(A)
1 2 -0.5812 0.2443 1 2
1 2 -0.3054 0.2400 3 4
1 2 -0.5623 0.1754 5 6
1 2 -0.0600 0.0180 7 8
1 2 0.0001 0.0000 9 10
2 1 -6.8336 2.2145 11 12
2 1 -1.0072 0.5112 13 14
2 1 -0.0749 0.0210 15 16
2 1 -0.0065 0.0012 17 18
2 1 -0.0119 0.0002 19 20
This worked! Thanks Yuezhi