I am trying to understand how to use dummy atom in DALTON calculation and to have an example I try H2.
I want to introduce the dummy atom at half bond length(here the center of mass) for H2.
Issue is that my attempts to make DALTON to read the entered basis sets fail. I think I am making a mistake somewhere.
I am attaching the output files with this post.
( I am trying to follow pages 248-249 from the DALTON2016 manual).
Trying to following page 246 of the manual, as shown in file1, file 2 I setup the input using ATOMBASIS and Blocks keyword. Still the basis is not recognized.
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also tried free format entry (file 4) which is also not accepted. I have also tried free format entry in different ways ( for example, keep 'F' and number of primitive Gaussians only, while keeping number of characters in a line below 80 characters, which is not accepted by the program.
(PS- The basis I am trying to enter are for s and p taken from EMSL site, specifically from a 7Z basis.)