Manoj Wijesingha

5 Questions 12 Answers 0 Followers

Questions related from Manoj Wijesingha

How can I calculate the electron density in the gas phase using DFT method?

How to calculate electron density of nano iron atom and sulphate ion in gas phase using DFT method in Gaussian?

04 April 2015 1,495 6 View

How do I run the calculations using excited state of DFT level and CCSD(T) in Gaussian?

How to run the calculations using excited state of DFT level and CCSD(T) in Gaussian? As a example, HONO molecule; 1. How to command the excited state in the rout section in Gaussian? 2. What is...

09 September 2014 5,507 7 View

When comparing basis sets and methods, what is the best basis set with following methods such as MP2, B3LYP, CISD, CCSD?

03 March 2014 9,026 13 View

Is the basis set of CC-PVTZ similar to 6-311++G(2df,2pd) basis set, why?

Basis Set

03 March 2014 4,538 1 View

What are the differences between the basis set of 6-311G** and cc-pVTZ in Gaussian?

What are the differences between the basis set of 6-311G** and cc-pVTZ? Why we call the basis set of cc-pVTZ is more accurate than 6-311G** basis set? When we obtain the transition structure by...

03 March 2014 1,524 9 View