XTB vertical electron affinity
Opened this issue · 1 comments
Hi all,
Hoping to get some insights on the single point energy calculations using xtb --vea,
in a simple but not so simple scenario i have a
3-Nitrooxypropanol compound
i have done
xtb coord.xyz --opt && xtb xtbopt.xyz --vea
and got -0.5243
in any case i also tried
xtb coord.xyz --opt --chrg 0 --uhf 0
got -29.056665087868
xtb coord.xtbopt.xyz --chrg -1 --uhf 1
got -29.204404761940
the VEA using the two numbers above would give -0.14773
Why i went around exploring the --vea command is that, I have some cases of anions that i would like to test possible electron affinity with.
i do not think --vea was created to handle anions or charged molecules so i thought manually calculating my own VEA was the right thing to do.
Please advise where i went wrong or how i can go about looking at the --vea code itself which allows me to dig into the problem.
Kind regards,
hehe
xyz
15
O 2.81989 0.66868 -1.23933
C 2.36328 -0.00841 -0.07867
C 2.89300 0.69480 1.16032
C 4.41964 0.72042 1.19693
O 4.81624 1.37429 2.40046
N 6.22286 1.45715 2.53436
O 6.90884 0.94175 1.64999
O 6.56906 2.04290 3.55853
H 2.44078 0.21079 -2.01033
H 2.70867 -1.04632 -0.11816
H 1.26888 -0.00079 -0.07857
H 2.50849 0.20453 2.06255
H 2.52614 1.72852 1.18910
H 4.80498 1.26978 0.32969
H 4.79805 -0.30928 1.18622
xtbopt.xyz
15
energy: -29.056665087868 gnorm: 0.000603214985 xtb: 6.6.1 (8d0f1dd)
O 2.81496197321764 0.69241266693560 -1.21095711617680
C 2.36190425387697 -0.00661636698129 -0.07384977539772
C 2.89260860528217 0.70105022874473 1.16918548515873
C 4.41495445122677 0.69358944498075 1.17590822612323
O 4.84141080176158 1.36825937201962 2.35090788730548
N 6.21038845277978 1.46499117246393 2.53592159807743
O 6.89885505349059 0.97299649619334 1.70318685855331
O 6.51457482585646 2.03579708341238 3.52543216468961
H 2.46707272546720 0.27459020109305 -2.00487559434615
H 2.72135832907211 -1.04592545590562 -0.09242762693038
H 1.26396078491741 -0.01944490005444 -0.03826837331145
H 2.51777448532717 0.20588253238533 2.06422503163623
H 2.54753433244872 1.73448336494963 1.16781687078930
H 4.79769555490892 1.20812166365710 0.28883083826693
H 4.80374537036651 -0.33137750389411 1.18205352556226