Protsan Dhungana

9 Questions 5 Answers 0 Followers

Questions related from Protsan Dhungana

I did hirshfeld surface analysis for molecule but did not find red spot and interaction surface in energy frame work, is it ok for research article ?

In hirshfeld surface calculation i did not find any red spot in hirshfeld surface, is it ok for research article to write?

29 July 2024 2,942 0 View

What does absolute and relative ir and raman activity means .and what the measurement formula?

I have ftir from gaussian output file.where ir aand raman are given. However in many research articles value of ir and raman are classified into two portion. Please anyone knows suggest me to how...

12 July 2024 2,465 1 View

What is gaussian input keywords to pe rform NLO, somebody writes #p, polar and other writes polar=enonly and polar =(DCSHG, Cubic)CPHF=RdFREQ?

I am new to gaussian 16 software and while doing non linear optical properties calculation hyperpolarizabiltiy polarizability dipole moment calculation I found different gaussian input keywords...

09 July 2024 7,498 1 View

What would be a gaussian input while preparing wfn file for qtaim analysis in multiwfn ?

If anyone know help me please.

10 April 2024 4,868 3 View

How to obtain topological properties likes electron density, laplacian density, ellipticity, distance bdl etc for each bcp between atoms in multiwfn?

How do i perform qtaim in multiwfn to obtain toplogical parameters likes mentioned above between atoms in bcp.

20 March 2024 9,134 2 View

Optimization in semi emipirical and reoptimization in dft does not give same geometrical parameter as direct optimization from gaussian input file ?

As per suggested i optimize molecule in semi emipirical Am1,pm3 set and reoptimize it in dft . And directly optimize from gaussian input file . But optimize geometrical parameter and mulliken...

10 March 2024 6,605 2 View

Is there any way to optimize large molecule in dft with large basis set in gaussian at short time for normal laptop?

Even fixing memory limit and processor unit does not work.

08 March 2024 4,158 2 View

I optimize molecule in 6-31+g(d) basis set, subsequently reoptimize this optimization in 6-311+g(d) .Does it work same as initial opt in 6-311+g(d)?

Firstly i had optimized molecule in b3lyp 6-31+G(d) basis set. But my friend suggests me to optimize in b3lyp 6-311+g(d) so i could get chance to publish paper in journal.Can i perform...

04 March 2024 2,074 3 View

Is it possible to obtain graph of DOS And PDOS in originpro if job is performed in gaussian16 software?

If anyone know about this please help me.

19 February 2024 9,187 3 View