liurui

Dear all, We have used OpenMolcas to compute the MECP and MECI points, and verified the reactant and product structures using MEP and LIIC methods. We are interested in investigating the branching ratios of multiple reaction pathways that pass through these points. However, we have not used MESMER or performed calculations related to branching ratios before. We would like to ask for your guidance on how to carry out such calculations. We noticed that in the MESMER examples, there are two files in...

Dear all, We have used OpenMolcas to compute the MECP and MECI points, and verified the reactant and product structures using MEP and LIIC methods. We are interested in investigating the branching ratios of multiple reaction pathways that pass through these points. However, we have not used MESMER or performed calculations related to branching ratios before. We would like to ask for your guidance on how to carry out such calculations. We noticed that in the MESMER examples, there are two files in...

Dear all, We have used OpenMolcas to compute the MECP and MECI points, and verified the reactant and product structures using MEP and LIIC methods. We are interested in investigating the branching ratios of multiple reaction pathways that pass through these points. However, we have not used MESMER or performed calculations related to branching ratios before. We would like to ask for your guidance on how to carry out such calculations. We noticed that in the MESMER examples, there are two files in...

Dear Struan, We have used OpenMolcas to compute the MECP and MECI points, and verified the reactant and product structures using MEP and LIIC methods. We are interested in investigating the branching ratios of multiple reaction pathways that pass through these points. However, we have not used MESMER or performed calculations related to branching ratios before. We would like to ask for your guidance on how to carry out such calculations. We noticed that in the MESMER examples, there are two files...