Search found 3 matches

by jayeshjawandhia
17 Jun 2020, 10:42
Forum: Running Dalton
Topic: Basis Set Selection for Geometry Optimization
Replies: 1
Views: 997

Basis Set Selection for Geometry Optimization

Hey, We are doing HF geometry optimizations to find out structures for charged molecules i.e. we optimize molecule like C3H6o (acetone) in Dalton to get the structure of C3H6O+ but we are not sure how should we go about selecting the basis set for the optimizations for a range of molecules like if w...
by jayeshjawandhia
16 Jun 2020, 12:36
Forum: Running Dalton
Topic: Geometry Optimization for Charged Molecules
Replies: 3
Views: 1347

Re: Geometry Optimization for Charged Molecules

Yes so I am specifying the molecular charge in the .dal file like attached.But how it should I go about selecting appropriate basis, should I use a common basis for variety of molecules or there is a rule in selecting the basis? Also if you could please check my input dalton file for geometry optimi...
by jayeshjawandhia
16 Jun 2020, 09:40
Forum: Running Dalton
Topic: Geometry Optimization for Charged Molecules
Replies: 3
Views: 1347

Geometry Optimization for Charged Molecules

Hi, We need your help in figuring out how we can use dalton to find out the geometry of a charged molecule using the neutral molecule structure. Lets say I have the .mol structure of C3H6O (Acetone) and I need to figure out the geometry of C3H6O+, then what all functions will I need to use for findi...