Fortunatus R. Jacob

6 Questions 20 Answers 0 Followers

Questions related from Fortunatus R. Jacob

Can anyone help me on how to get coordinates of cardanol (C21H36O)?

I want to create input file of cardanol (C21H36O) and compute some properties in GAMESS software. The coordinates of C21H36O are required in the input file. I have tried to check in chemspider but...

05 May 2017 1,829 3 View

How to select the best basis sets to use in quantum chemical computations?

I want to compute electronic and vibrational properties of inorganic compounds using CCSD(T) method.

01 January 2017 3,737 15 View

How to calculate the energy barrier of conversion in Firefly software of the conversion between dimer molecules M2X4 (C3v) to M2X4 (C2h)?

I am working on dimer molecules M2X4 of four different configurations C3v, C2v, C2h and D2h. I would like to calculate the energy barrier during inter conversion between different configurations...

01 January 1970 3,697 0 View

Are you using recoverable catalysts which can be re-used?

Some of the catalysts are not environmentally friendly when disposed after use. Can you help me understand what you mean by "clean energy".

01 January 1970 4,139 5 View

Between MP4 and CCSD(T) methods, which one is more advanced and reliable?

I am doing computation of geometrical and vibrational properties of neutral and ionic inorganic species.

01 January 1970 5,150 2 View

How to create ORCA input and insert the basis sets manually?

I want to compute the structural and energy properties of neutral and charged inorganic species by employing CCSD(T) method in the ORCA software. I am using Avogadro software to create input...

01 January 1970 7,006 7 View