Sold by: Q-Chem Inc.
Deployed on AWS
Q-Chem is one of the most widely-used and fully-featured quantum chemistry packages. Quickly and accurately predict electronic and molecular structure, explore reaction mechanisms, and model spectra using our vast suite of methods, including DFT, correlated methods, and much more!
Overview
Q-Chem provides chemists worldwide with a vast library of easy-to-use tools and methods, allowing fast and accurate prediction of electronic and molecular structure, reaction energies, spectra, and more. Q-Cloud brings this technology to AWS. The vast array of features in Q-Chem includes, but is not limited to, density functional theory (DFT); correlated methods, such as coupled-cluster (CC) and perturbative methods (MP2); excited-state modeling (TDDFT, CIS, EOM-CC); solvation modeling (SMD, C-PCM, and COSMO); predictions of spectra, including UV-Vis, NMR, and X-ray spectroscopy tools; analysis tools such as EDA; and much more.
Highlights
- Broad suite of computational chemistry methods, including DFT, TDDFT, CC, EOM-CC, and MP2; geometry optimization; spectroscopy modeling tools; and useful methods such as EDA, which allows in-depth analysis of interactions.
- Excellent performance, with optimized algorithms, fast integrals, and efficient parallel scaling.
- Ongoing scientific development from academic collaborators across the globe ensures users have access to the latest cutting-edge electronic structure methods.
Details
Sold by
Delivery method
Delivery option
64-bit (x86) Amazon Machine Image (AMI)
Latest version
Operating system
AmazonLinux Amazon Linux 2023
Deployed on AWS
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Features and programs
Financing for AWS Marketplace purchases
AWS Marketplace now accepts line of credit payments through the PNC Vendor Finance program. This program is available to select AWS customers in the US, excluding NV, NC, ND, TN, & VT.
Pricing
Pricing is based on actual usage, with charges varying according to how much you consume. Subscriptions have no end date and may be canceled any time.
Additional AWS infrastructure costs may apply. Use the AWS Pricing Calculator to estimate your infrastructure costs.
Dimension | Cost/hour |
|---|---|
c5d.4xlarge Recommended | $1.90 |
c5d.24xlarge | $2.40 |
c5.24xlarge | $2.40 |
c5.12xlarge | $2.40 |
c5d.12xlarge | $2.40 |
c5d.9xlarge | $1.90 |
c5.9xlarge | $1.90 |
c5.18xlarge | $1.90 |
c5d.18xlarge | $1.90 |
c5.4xlarge | $1.90 |
Dimensions summary
You pay by the hour to run Q-Chem calculations on AWS compute. Each dimension maps to a specific EC2 instance size in the c5 and c5d families. Pricing scales with the instance you choose: larger sizes (such as 24xlarge) provide more compute per hour than smaller ones (such as large). The c5d variants include local storage, while c5 variants do not. You pay only for the hours the instances run, so cost tracks your actual usage. Pick the instance size that matches your job's compute and storage needs.
Top-of-mind questions for buyers
The hourly charge covers your entitlement to run Q-Chem and use the command line interface. It does not cover the underlying AWS compute costs for the instance itself. You pay AWS separately for the EC2 resources you use.
Both families provide the same compute sizing options, from large up to 24xlarge. The c5d dimensions add local NVMe storage attached to the instance. The c5 dimensions do not include that local storage. Choose c5d when your calculations benefit from fast local disk.
Charges accrue per instance-hour while the instance runs. Your Q-Cloud cluster scales the number of nodes on demand based on active jobs, so you pay for the hardware in use. Instances that are not running do not accrue Q-Cloud hourly charges.
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Helpful?
Vendor refund policy
We do not offer refunds at this time. Please reach out to support@q-chem.com with any questions or concerns.
Legal
Vendor terms and conditions
Upon subscribing to this product, you must acknowledge and agree to the terms and conditions outlined in the vendor's End User License Agreement (EULA) .
Content disclaimer
Vendors are responsible for their product descriptions and other product content. AWS does not warrant that vendors' product descriptions or other product content are accurate, complete, reliable, current, or error-free.
Delivery details
64-bit (x86) Amazon Machine Image (AMI)
Amazon Machine Image (AMI)
An AMI is a virtual image that provides the information required to launch an instance. Amazon EC2 (Elastic Compute Cloud) instances are virtual servers on which you can run your applications and workloads, offering varying combinations of CPU, memory, storage, and networking resources. You can launch as many instances from as many different AMIs as you need.
Version release notes
This is the initial release of Q-Cloud, containing Q-Chem version 6.4.
Additional details
Usage instructions
Launch an EC2 instance from the AMI. Once this is done, you can SSH into the instance using: ssh -i "PemKeyFile.pem" ec2-user@EC2InstanceIPAddress.
Once you SSH into the instance, all necessary environment variables are automatically set up, and you can run Q-Chem directly using the "qchem example.in example.out" command.
After you are done using a given EC2 instance, please remember to shut it down to avoid incurring additional compute costs.
For further instructions on running calculations in Q-Chem, please consult the Q-Chem manual: https://manual.q-chem.com/
Resources
Vendor resources
Support
Vendor support
Contact support@q-chem.com with any technical questions.
AWS infrastructure support
AWS Support is a one-on-one, fast-response support channel that is staffed 24x7x365 with experienced and technical support engineers. The service helps customers of all sizes and technical abilities to successfully utilize the products and features provided by Amazon Web Services.
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