search

grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package
https://xtb-docs.readthedocs.io/
GNU Lesser General Public License v3.0
591 stars 148 forks source link

XTB vertical electron affinity #1095

Open HeheHahaHoHoHo opened 2 months ago

HeheHahaHoHoHo commented 2 months ago

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

marcelmbn commented 2 months ago

@haneug Can you comment on that?