Deepak Patkar

3 Questions 1 Answers 0 Followers

Questions related from Deepak Patkar

How can I calculate the thermodynamic parameters viz., interaction enthalpy, interaction entropy, and interaction Gibbs free energy of any cluster?

Please explain it for the NO-2H2O_2 complex. The coordinate of this complex is mentioned below. %mem=8GB #p B3LYP/6-311++g(d,p) scf=tight EmpiricalDispersion=GD3 NO-2H2O_2 0 2 O...

01 June 2023 8,856 2 View

How we can perform SAPT analysis forwater tetramer using PSI4???

SAPT analysis for water tetramer using PSI4 softwere at MP2/aug-cc-pVDZ level. Please share an example file. %mem=5GB %nproc=10 #p MP2/aug-cc-pVDZ S3-A 0 1 O 1.365266070...

05 September 2022 205 0 View

How to perform Energy Decomposition Analysis and LMOEDA analysis using GAMESS for water tetramer, pentamer etc.?

Please take the example of the following. What is wrong in this file? I wish to do this calculation at MP2/aug-cc-pVDZ level. Please suggest how I can do this. also if possible please share inp...

05 September 2022 6,991 0 View