Input file - order of atoms

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abende
Posts: 4
Joined: 17 Jun 2014, 14:40
First name(s): Attila
Last name(s): Bende
Affiliation: National Institute for R&D of Isotopic and Molecular Technologies
Country: Romania

Input file - order of atoms

Post by abende » 18 Jun 2014, 12:04

Dear DALTON developers,

Maybe is not a real bug, but in the case of dimer basis calculation (for example, BSSE case) if I put first the ghost atoms (with zero electron charge) in my input file, the program stops with the following message:
_____________________________________________________
SYMGRP: Point group information
-------------------------------

Point group: C1

--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Tue Jun 17 16:28:22 2014
Host name : compute001

Reason: All nuclei MUST come before floating orbital centers

>>>> Total CPU time used in DALTON: 0.01 seconds
>>>> Total wall time used in DALTON: 0.00 seconds


QTRACE dump of internal trace stack

========================
level module
========================
6 NUCPRO
5 READ_MOL
4 READIN
3 HERMIT
2 DALTON
1 DALTON main
========================

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