August Product Updates and How to Beat Legacy DFT Methods

In April, we publicly launched Promethium, a modern quantum chemistry platform. Gain access to Promethium through a free trial and start using risk-free with no fixed costs and a pay-as-you-go pricing model.

In our first newsletter, we focus on:

1. Promethium’s 10x-100x speed advantage 
2. Utilizing modern basis sets for higher accuracy
3. Recent product updates
4. Upcoming features

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Promethium’s 10x-100x speed advantage and modern basis sets for higher accuracy

How many single energy DFT calculations can your DFT code perform in a day?

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In Figure 1, we looked at how many 100-atom systems can be calculated in a 24 hours period. Calculation details: 

• Single point energy on Λ-FL172 organoruthenium complex.
• DFT B3LYP functional triple zeta def2-TZVP precision
• CPU codes run on best available AWS hardware: C5n.metal (32 cores)

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Utilizing modern basis sets for higher accuracy

Thanks to its speed advantage, Promethium customers can achieve DFT results with the same or higher accuracy than other DFT software, depending on the level of theory selected.

Promethium’s default settings focus on modern, robust electronic structure methods such as ωB97M-V and the Karlsruhe "def2" basis sets.

Beyond these modern methods, legacy basis sets like B3LYP/6-31G* are supported (though not recommended). In “Best-Practice DFT Protocols for Basic Molecular Computational Chemistry” by Stefan Grimme et al, the authors state: "Unfortunately, in some QM programs, the default methods are outdated […] A prominent example is the popular B3LYP/6-31G* […] that is still frequently used even though it is known to perform poorly even for simple cases" (10.26434/chemrxiv-2022-n304h-v2).

In the below example (Table 1), the Interaction Energy for DNA base stacking complex (adenine & thymine) is calculated from the S22 benchmark dataset: 10.1039/B600027D for various basis sets. In the example, Promethium’s default for Single Point Calculations (ωB97M-V/def2-TZVP) achieves an accuracy (absolute error) of 0.13 kcal/mol compared to CCSD(T)/CBS and within 0.25 kcal/mol mean absolute error (MAE) for the complete S22 dataset.

The accuracy of common functional/basis sets is compared below. Reference: 10.1039/B600027D, table 3, number 15. CCSD(T) value: -12.23 kcal/mol:

Product Updates Since GA Launch

Data privacy and protection 

• Single Sign-On (SSO) and multi-factor authentication (MFA) 
• ‍Completed 3rd party penetration testing
• Passed Amazon AWS’s foundational technical review (FTR)
• Implemented policies in preparation for ISO 27001 certification 

Conformer Search updates (Figure 2)‍

• Enabled DFT conformer search from SMILES string: Users can now input a SMILES strings on top of coordinate file submissions
• Enabled batch mode (user can submit multiple systems at once) for Conformers. With this, SPC, Geometry Optimization, Conformers and Transition State calculations support batch mode
• Increased robustness of calculation with updated defaults

Usability Improvements

• Built-in molecule viewer for input files (Figure 3). 
• Export configurations as json files. 
• Automatic basis set compatibility. Implemented internal rules that reduce input errors by adding checks on basis set compatibility. More news on that soon

First Promethium tutorials are now available, including:

• How to run a 650-atom DFT calculation with ωB97/def2-TZVPP
• How to run a Nemorexant conformer search with ωB97M-V/def2-TZVP in minutes

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Near-Term Product Roadmap

• Significant speed-ups in Hessian calculations and conformer calculations. Stay tuned or contact us for details.
• Programmatic access via API. Please reach out to us to join the preview for the API access
• ISO 27001 certification is in planning‍
• And many more exciting features that we will reveal shortly

Feel free to reach out with any questions or comments at promethium@qcware.com or through your sales representative.