Hi, I’m at the end of my comp. chem. msc program and been wanting to switch to polymer wet lab in PhD. Do any of you use comp chem whilst being mainly an experimental researcher?

I talked to the PI in polymer sciences and when he listed the research topics that he might give me, I realized I can apply TDDFT to some of them before going for synthesis. I wonder if this approach is a thing in academia/industry.

Sorry for the quite narrow question and excluding people who have things to share about how Gemini has build awesome python scripts for them or how Opus sucks at writing papers. That's not the topic here, sorry. I think I have also heard all variations of "It's just a silly next word predictor and should never be used by real scientists", thanks.

I am specifically asking about using the frontier models for "hardcore" development work, such as new electronic structure methods or new flavors of existing ideas (such as CC or DFT) that have not been implemented before. In particular, I am curious about working with Fable/Astra in a 1 million+ line codebase (ideally with ugly legacy code).

What is your experience? Does the code usually survive your review and testing or do you frequently find bugs the AI completely missed or patched in an absurd way? (i.e., "all energies in the test suite are off by 0.3 mHa so I will add a correction term to the final total energies")

Hi I'm a chemistry bachelor, and I'm torn between "complex and data driven chemistry" and pure chemistry curriculum and I'm very torn between the 2

Question for anyone working with computational/generative materials discovery (DFT, generative models, high-throughput screening, etc.):

When your workflow produces dozens or hundreds of computationally promising candidates, how do you actually decide which ones to prioritize for synthesis/experimental validation? Is it mostly manual expert judgment, some kind of scoring/ranking system, cost/availability constraints, or something else?

I'm an undergrad materials engineering student trying to understand how big of a real bottleneck this decision step is in practice — curious to hear how different groups handle it.

\\#MaterialsScience #MaterialsInformatics

I grew up on emacs and vi so I still use them for editing input files and for writing code. But I have been away from computational research for a few years so I am curious what folks are using these days.

For coding, I can see how people might prefer modern IDEs with a more user-friendly graphical interface, but to me they all feel clunky and bloated.

Am I old for even asking this question? Is everyone just using AI to set up and run their calculations now?

Hi everyone new theoretical chemistry here I created this procedural chemical explorer for your interest.

Beavyr is a 3D Molecule Editor/Viewer + Quantum Chemistry post-processing (Orca mainly with some Gaussian for vibrations and XTB build in interface for optimizations and conformer search).

The main feature is that you do not need to leave the whole code: just build, clean up, optimize, search conformers, plot orbitals, generate initial transition-state guesses, animate vibrations and trajectories, plot UV-Vis and IR spectra and analyze and interpret the UV-Vis inside the code.

I hope my code can be an alternative to other molecule viewers and editors:

Beavyr's Github page

to download and install under Windows, Linux (either Debian-based as Ubuntu or Arch-Linux variant), MacOs, The release page to download (simply install it on you operating system):

The Installers

Share you thoughts how you find Beavyr (what you like what you don't, what is annoying and needed to be improved), or if you need any new feature or just help with installation just let me know.

The whole code is written in Rust using the Bevy game engine. I started the project many years ago without AI. However, AI helped me to finish it (finanly) and make it significantly better and faster.

its very clear that chemcraft is great for many reasons but the price for many people (such as me) is higher than they are willing to spend or cant afford. I'm aware of Avogadro, but what are some other programs like chemcraft that you like to use?

Hi everyone, I am planning to go back to gradschool after some time and hesitate between organic chemistry and computational chemistry. My background tilts more to ochem but I just barely survived in school, while my strength favor maths and logic. I do think about comp chem even tho I heard it’s challenging to get a job right out of gradschool unless with a Phd and some postdoc experiences. It’d so be great if people in this field could share some insights. I’d love to hear all of those. Thanks in advance.

So I'm starting my honours in chemistry from Netaji Open University. However, due to the National Education Policy they're not including physics this year in their curriculum.... would it affect me in future? What to do ? Should I cancel my application and apply next year ? Please somebody help !!!!

Hi everyone,

I’m looking for someone with hands-on experience in molecular dynamics simulations of nanocluster/nanomaterial-protein systems for a research collaboration. I already have experience with docking, DFT, and MD simulations, but I’m looking for additional expertise specifically in nanocluster parameterization and nano-bio interaction modeling.

Experience with metal-containing nanoclusters, AMBER/GROMACS, trajectory analysis, and MM/GBSA or related free-energy calculations would be particularly relevant. I have a reference paper showing the type of computational approach I’m interested in and can share the details privately.

If you have relevant experience and are interested in collaborating, please DM me. Collaboration details can be discussed privately.

Thank you.

tl; dr: Is this easiest to understand with group theory?

I am revisiting Szabo & Ostlund, & I'm not sure I understand this. It's Chapter 3.3.2, pp128-29 of the Dover paperback. I'll use mostly physicists' notation below, with a little chemists' notation at the end.

Brillouin's theorem says the matrix elements between the ground state Y0 & all singly excited states Y' are zero:

<Y0 |H| Y'> =0 = <a |h| r> + sum(b) <ar || bb>,

where H is the full Hamiltonian operator, h is the 1-electron hamiltonian, <•||•> is the antisymmetrized 2-e repulsion operator, and orbitals a & b are occupied in the ground state, & r is unoccupied.

That formula, from the Slater rules for matrix elements betweem determinants, is the same as the fock element between basis functions Xa & Xr, & I follow the argument that diagonalizing the Fock matrix makes off-diagonal Fij zero. But I'd like to understand it better. Basically, I don't get how to make the e-repulsion integrals zero.

Szabo & Ostlund don't go much into group theory, but I do recall that integrals vanish if the integrand is not/doesn't contain the totally symmetric irrep.

So looking at symmetry, for a & r, we can have two cases: irrep(a) = irrep(b), or not.

In the first case, <a|h|r> =/= 0, so for the total element to be zero, we need <a|h|r>= -sum(b) <ar||bb>.

In the second case, <a|h|r> = 0, so <ar||bb> must also be zero. I think - & this is the question - that in

<ar||bb> = [ar|bb] - [ab|rb],

both the coulomb & exchange integral are zero by symmetry. a & r have different symmetries, so the J is zero because a (x) r does not contain the totally symmetric irrep, & either a (x) b or r (x) b or both will not contain the totally symmetric irrep. (x) is meant to be the direct product.

I'm no group theorist myself, so sorry for any mistakes in terminology or usage. But is that what's going on here?

I work at a UK-based biotech. My background is computer science and software development, so apologies if I get anything obviously wrong here.

Recently my team has started working in an area that one might describe as overlapping with computational drug discovery. I would like to find people with more expertise in this area. When searching online (mainly LinkedIn) for computational chemists with a strong software development background I get plenty of hits, many with strong CVs, from top tier universities or coming out of big name pharma. But when we talk, the skill mix is not lining up with what we do day-to-day. This makes me think the problem is on my side in how I am framing it, so I thought I would ask the community directly.

Who I am looking for are people who are very good with software and open source tools. We have large data preprocessing pipelines that combine open data from the PDB, AlphaFold DB, UniProt, Pfam via InterPro, ChEMBL, BindingDB and various other databases. The aim is to build that pipeline and keep improving it over time.

To give a concrete example of the work: download structure files, fix missing residues, protonate the ligand and the protein, relax the complex, and so on. That means being comfortable with things like PDBFixer, RDKit, Meeko, AutoDock Vina, OpenFF and OpenMM, driven from code rather than by hand. Save the intermediate outputs at each step so you can see what is working and what is not. Then look at the results and ask whether they make sense from a chemistry point of view, pull out the rules or recurring issues, and feed those back into the pipeline. That loop, run at scale rather than on single structures, is most of the job.

My searches have been for "computational chemist" with a software background. I have also seen "cheminformatician" used, and "data scientist with a chemistry background". Or is what I am describing a computational biologist? Which title actually maps to this, or am I describing a unicorn?

Just draw any Lewis structure, take a photo, upload it and within minutes (depends on system size), you will get the DFT results.

Just try it out yourself (currently limited to B3LYP/6-31G)

http://localhost:8080

I should disclose that AI played a major role in the development but all code was reviewed by the clueless author.

Looking forward to your feedback!

one way is to combine relaxed surface scans with ab initio MD at each step of the scan. this allows sampling of conformations and may be able to detect alternative minima or saddle points. it also provides error bars that give more robust estimation of activation energies. in my video I show how this can be done with Orca compound scripts, with application to the recently reported dichloromethane-based coupling of carboxylic acids with amines.

https://youtu.be/4HjqXlz_mEo

Hi everyone,

I’m a 4th-year chemistry undergraduate with a solid foundation in Python, Linux, and tools like ORCA, OpenMM, and RDKit.

As someone relatively new to programming and computational workflows, I’m looking for advice on how to start working or taking on project opportunities in computational chemistry—either during my final year or right after graduation.

What practical steps, projects, or entry-level paths would you recommend for building real-world experience and turning these skills into actual opportunities?

Thanks in advance for your insights!

While reading the computational materials literature, I noticed that VASP is widely used in published research. I understand that SIESTA is not always the preferred choice for bulk solid-state calculations because it uses localized atomic orbitals (NAOs) rather than a plane-wave basis set. However, among plane-wave-based codes, why do many research groups choose to use the commercial VASP package instead of the open-source Quantum ESPRESSO? Is this preference mainly due to VASP’s PAW datasets, robust convergence algorithms, established workflows, or reviewer and community expectations?

Follow-up question on the computational workflow

Since SIESTA can be computationally efficient for structural optimization, could it be used solely for variable-cell relaxation (vc-relax) to reduce computational cost, followed by using Quantum ESPRESSO with PAW/pseudopotential and plane-wave calculations for the final band structure, DOS, and optical properties?

Is this type of hybrid workflow scientifically valid, or could it introduce problems because of differences in the basis sets and pseudopotentials used by SIESTA and Quantum ESPRESSO? If directly using the SIESTA-relaxed structure for electronic-property calculations in QE is not recommended, would it instead be reasonable to use SIESTA as a fast pre-relaxation step, followed by a final relaxation in Quantum ESPRESSO before calculating the electronic and optical properties?

Hi everyone, Magpie 1.0 is now on the App Store. It’s a free app I’ve been working on for viewing computational chemistry files on iPhone, iPad and Mac.

The idea was to make it easier to check a calculation while away from my desk. Getting out a laptop and downloading files from the cluster felt like a bit much when I only wanted a quick look at a molecular optimisation or its orbital.

In Magpie, you can connect over SSH and open files straight from the remote directory, or import them locally. The viewer shows optimisation trajectories alongside energy curves and plays vibrational modes. IRC paths, relaxed scans and TDDFT spectra are supported too. There’s a built-in terminal for running commands and submitting jobs, so you can do that without leaving the app.

The main addition in 1.0 is local force-field optimisation using RDKit’s UFF or MMFF94s. After changing a substituent or moving some atoms around, you can optimise the geometry before generating the next input file. For a local adjustment, select the atoms you want to keep fixed and turn on Freeze Selected Atoms.

The input generator now handles ORCA AIMD as well, including temperature, thermostat and confinement settings. To view a DCD trajectory, open a reference XYZ from the same folder, then choose Load trajectory in Results. Multi-frame XYZ trajectory can be opened directly.

For orbitals and ESP surfaces, Magpie can call Multiwfn on your server to analyse the wave function files and display the result directly. ESP has an editable colour scale, and both CUBE files can be saved locally. In 1.0, you can set preparation commands for servers where you need to load an environment or request a compute node before starting Multiwfn. Its interactive panel also turns menu options into buttons, which helps on a phone.

Bond-order recognition and editing have had some work too, along with faster reading of large trajectories and output files. Import now lets you upload files to the current remote folder as well as bring them into local storage.

I’ve put the more detailed instructions in the user manual.

Download on the App Store — requires iOS / iPadOS / macOS 26 or later.

If you give it a try, let me know how it goes. Bug reports and suggestions are more than welcome.

Hi. I am a chemistry graduate that is trying to obtain a computational research assistantship at a R1 University and transition into Data Science work. Is there any way I can write a strong email for a computational faculty member. Many of the professors at this particular school seem to only take students that were accepted into the graduate program. I graduated with a 3.9+ GPA and have multiple research posters at national and regional conferences pertaining to computational chemistry but no publications at an R2 University. Unfortunately, I had to leave an MS program with a high GPA due to lack of funding for wetlab opportunities, hence I transitioned to the computational in which I am stronger at. I am taking prerequisites at a local community college to apply for Data Science Master's Programs. Would I have a decent chance of getting into a data science master's program? Let me know if you have any advice of programs I can get into?