Where to find molecular geometry for Psi4?

Click For Summary
Users are seeking a database for molecular geometry specific to Psi4 but are having difficulty locating it. A suggestion is made to check the Psi4 manual, specifically a link provided for accessing molecular geometry information. The conversation highlights the need for accessible resources within the Psi4 community. Participants are encouraged to share any additional links or databases they may find useful. Accessing accurate molecular geometry data is essential for effective use of Psi4 software.
Lotto
Messages
253
Reaction score
16
TL;DR
I want to calculate for example an energy of benzene using Psi4. Where can I find its molecular geometry so that I can do so?
I suppose there is a database for that, but I can't find it. Could anyone send here a link?
 
Technology news on Phys.org

Thread 'For those who ask: "What programming language should I learn?"'

Learn If you want to write code for Python Machine learning, AI Statistics/data analysis Scientific research Web application servers Some microcontrollers JavaScript/Node JS/TypeScript Web sites Web application servers C# Games (Unity) Consumer applications (Windows) Business applications C++ Games (Unreal Engine) Operating systems, device drivers Microcontrollers/embedded systems Consumer applications (Linux) Some more tips: Do not learn C++ (or any other dialect of C) as a...
View full post »

Similar threads

Chemistry Predicting the electron domain and molecular geometries
  • · Replies 2 ·
Replies
2
Views
3K
A Molecular cloud collapsing and fragmentation
  • · Replies 4 ·
Replies
4
Views
2K
A Is there a passive molecular flow 'diode'?
  • · Replies 2 ·
Replies
2
Views
1K
Where Can I Find Information on the Total Molecular Hamiltonian?
  • · Replies 9 ·
Replies
9
Views
2K
Suggestions for HS geometry book (proofs)
  • · Replies 14 ·
Replies
14
Views
2K
I Effective Hamiltonian to Rotational Term Values
  • · Replies 0 ·
Replies
0
Views
3K
MCNP Barrel Geometry Help
  • · Replies 4 ·
Replies
4
Views
3K
Periodic Boundaries in Molecular Dynamics Simulations
  • · Replies 2 ·
Replies
2
Views
2K
Engineering Improving Geometry Skills for Mechanical Engineers: A Recommended Book List
  • · Replies 30 ·
2
Replies
30
Views
2K
Chemistry Finding the molecular formula of an unknown hydrocarbon
  • · Replies 4 ·
Replies
4
Views
3K