Manually entering basis for dummy/ghost atom

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ankit7540
Posts: 26
Joined: 05 Sep 2015, 10:49
First name(s): ANKIT
Last name(s): RAJ
Affiliation: National Chiao Tung University
Country: Taiwan, Province of China

Manually entering basis for dummy/ghost atom

Post by ankit7540 » 01 Apr 2017, 08:46

Dear all,
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.

When

Code: Select all

basis=pointcharge
is specified then any basis cannot be assigned to the center, shown in (file 3). Also tried this approach by keeping the basis is a separate file and trying to read it from the Basis folder, which did not work.

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.)

Thank you.
Attachments
File_4_p_csd_H2_4.out
ATOMBASIS, free format entry
(16.64 KiB) Downloaded 55 times
File_3_p_csd_H2_3.out
ATOMBASIS, Basis=pointcharge
(97.78 KiB) Downloaded 53 times
File_2_p_csd_H2_2.out
ATOMBASIS, Blocks, free format entry
(16.53 KiB) Downloaded 51 times
File_1_p_csd_H2_1.out
ATOMBASIS, Blocks, default entry
(15.89 KiB) Downloaded 54 times
Best regards.
Ankit

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magnus
Posts: 402
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
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Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: Manually entering basis for dummy/ghost atom

Post by magnus » 28 Apr 2017, 21:41

Is it correct that what you want is a ghost atom (atom with basis functions but no charge) and not a dummy atom (no basis and no charge)? Using pointcharge will give you an atom with a charge and no basis functions but can possibly be used as a dummy atom if you specify zero charge. One rather involved way to get an input with a ghost atom is to run the calculation with all atoms including basis functions as usual. Dalton will produce a file called DALTON.BAS that contains molecule input including basis set. In this file you can set the charge of the ghost atom to zero and use the file as molecule input.

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