IRC calculation path is reversed ?

I did a IRC calculation for a molecule having Ge, C, H, N, O and B atoms. At the lower level of theory (hf/3-21g) , its going form reactant to product nicely. But at higher level of theory (...

11 December 2017 5,255 6 View

Instead of Me4Sn , Could other compound be used as reference for 119Sn NMR

Hi everyone ! Is it possible to use other Sn compound like SnI2, SnCl2 or SnCl4 as reference compound for 119Sn NMR, since I dont have tetramethyltin right now and I need NMR spectrum urgently.

06 July 2017 7,987 5 View

Why , there is two Lp* on Ge atom while it have only one empty p orbital ?

I did a NBO calculation on molecule having Ge and N atom . I want to study donation of lone pair of N to empty orbital of Ge. Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis...

01 February 2016 3,708 0 View

Could anyone tell me correct syntax to use %CHOOSE keylist in NBO 3.1 ?

01 February 2016 3,238 2 View

How the parameters (such as Mw, Chemical bonds, polymer bland and so on) affect the mechanic property of polymer (such as storage, loss modulus) ?

Anyone can recommend any books on such topics? Thanks in advance.

02 March 2021 8,457 2 View

How can you bring two structures together to create an adhesive bond in LAMMPS?

I have created an Ice 1h crystalline structure and an Aluminium substrate structure and equilibrated both at 250K. Now I need to bring them together in a way that an adhesive bond is created....

01 March 2021 3,325 2 View

How to find the right number of integration points in second order 3d finite elements?

I am familiar with finite element simulations and numerical schemes like the Gauss Legendre quadrature. I also know that the Gauss integration yields exact values for polynomials up to degree 2n-1...

27 February 2021 6,818 3 View

Is there any teachers based in UK who would like to take part in my study?

24 February 2021 4,833 3 View

I am looking for a simple software program to model 3D chemical bonds. The purpose is to generate high-quality graphical abstracts. Any suggestion?

Hello everyone: I am looking for a simple software program to model chemical bonds. The purpose is to generate a high-quality graphical abstract for a top leading journal in the field of...

23 February 2021 8,012 3 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View

How to interpret this FTIR spectrum of pyrolyzed hydrochar?

20 February 2021 2,840 3 View

How to calculate the Atomic Polar Tensor using DFT ?

Dear friends, I am a beginner at DFT calculation. I have done a structure optimization using DFT- B3LYP/6-31G*, Nevertheless, I don't know How to calculate the Atomic Polar Tensor (APT) in...

17 February 2021 9,082 3 View

Access to supercomputer resources in India?

Hello everyone, I want to perform some gaussian calculations and want to use Materials studio for my research work. Can anyone guide me how to get access to supercomputer resources in India for...

15 February 2021 8,264 3 View

What is error #2070 in gaussian.how we do resolve it?

We want to ONIOM calculation in gaussian16. However, gaussian doesn't work. What should we do? Atom 15 layer R linked to atom 85 is also bonded to atom 161 in layer M bad...

15 February 2021 7,766 3 View