All Questions
Tagged with density-functional-theory molecular-structure
7 questions
6
votes
1
answer
2k
views
How to convert SMILES to 3D (with higher accuracy than RDKit)?
I am interested in assigning 3D coordinates to (atoms in) some 10K molecules that I have, currently represented by SMILES. This is because as have been shown by many chemoinformatics papers, 3D and 2D ...
- 61
0
votes
0
answers
132
views
Input file details for rigid PES scan
I have a planar molecule and a hydrogen atom. I wish to perform single point energy calculation for different configurations of this system where I would place the hydrogen at a certain distance away ...
- 1
1
vote
0
answers
32
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small negative frequencies in DF T optimizations with organic molecules containing CF3 groups [duplicate]
When optimizing by DFT medium-sized organic molecules containing aromatic CF3 groups (for example, adducts involving takemoto's catalyst), the frequency calculation on optimized structures have always ...
- 31
3
votes
1
answer
536
views
Is it rigorous enough to change a DFT functional after geometry optimization to calculate excited state properties?
I have done the geometry optimization with the B3LYP functional, however, there is a need to calculate the excited state energy, so the CAM-B3LYP functional should be better suited for that. Do I need ...
- 77
8
votes
2
answers
1k
views
Is there any software that can do geometry optimization using machine learning?
DFT is a computational tool that is used in optimizing and calculating the electronic structure properties of molecules.
Are there any machine learning codes that can do something similar in a ...
- 343
2
votes
0
answers
52
views
Determining global minimum structures for ion-water clusters
What is the best way to find the global minimum structure(or get close to it) for an ion and N waters? (i.e. ion cluster in vacuum)
For example, consider Flouride ion cluster with N=5 waters.
I want ...
7
votes
0
answers
3k
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Warning during geometry optimization via Gaussian
I have some recurrent problem with my DFT calculations [functional: hseh1pbe; basis:6-31+g(d,p), object: porphyrin derivative]. During the MO setting I get:
**** Warning!!: The largest alpha MO ...
