This is Raj Roy, second year graduate student working in the department of chemical sciences, IISER Kolkata. Recently, we have published an article in Theor. Chem. Acc, 140, 1-9, 2021 and Chem Asian J. 16, 1-12, 2021. These calculations are only for lowest excited states corresponding to HOMO-LUMO transition within a time-independent model proposed by A. D. Becke. In order to extend the scope and applicability of this model for higher excited states besides lowest triplet, we do need MOM to avoid variational collapse.
Consequently, we thought about Q.Chem but we have no access to it. Therefore, if you could kindly suggest any alternative way so that we can make use of MOM method and test the model. We will be grateful to you for your kind consideration and valuable suggestions.
Hello Raj, congrats on your recent publications. There are a couple of easy options to try these calculations with Q-Chem:
- Use IQmol to submit small jobs to a compute server (free service): Try Q-Chem with IQmol | Q-Chem
- Request a temporary trial license to run more substantial jobs on your own hardware: Try on Your Own Computer | Q-Chem
Hope you will find Q-Chem useful in your research!
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