Optimization and Frequency Calculation Convergence Issue

[lukhman9020]

Dear Sir,

I hope this message finds you well. I am currently facing convergence challenges with my Molcas optimization and frequency calculations using CASPT2/cc-pVDZ levels of theory on our cluster infrastructure. Despite a substantial computational setup featuring 88 compute nodes with 112 cores each and a peak performance is RPeak 205 Teraflops, RMax 141 Teraflops, CPU type: Intel(R) Xeon(R) Gold 6132 the calculations fail to converge within the allotted 5-day timeframe. I'm using OpenMolcas standard v23.06 for the simulations. I'm uncertain whether the convergence problem stems from the software version or if it's related to our cluster's performance specifications. Would modifying the basis set, reducing the MAXITER value from 120(in molcas.input file) , or adjusting the active space size potentially help with convergence? Could you please provide guidance on how to correct this?. I here attach my files for your reference https://drive.google.com/drive/folders/1vz9d7W8QS4H5AqCcRT1M4qGvyxz_DU-S

Looking forward to your guidance.

Best regards, LUKHMANUL HAKEEM K.