Why in Gaussian16's NBO analysis, energy is zero ?

11 November 2017 1 9K Report

Hello

I am preparing a transition metal system for calculations and i want to know energies of orbiatls and occupancy related to them. I set a HF calculation and NBO analysis in gaussian16, using pop=NBO as on attached image.

I don't know if screwed up something or it is a Gaussian's bug.

Daniel Wiczew

I answer my own question: The energy in NBO analysis is eigenvalue of Fock operator. When you are calculating a multireference system with CASSCF, the calculation of energy (eigenvalue of Fock operator) is not possible.

Badges
Science topic

More Daniel Wiczew's questions See All

There is a possibility to check an interaction between two proteins using the STRING database ?

Hello, I would like to find whether two proteins have a common interaction path in the graph using the STRING database. There is software that is doing it?

11 December 2019 5,745 3 View

Secondary products of lipid oxidations - they are stable?

I've a question regarding lipid oxidation - there are secondary products with truncated chains (like PoxnoPC and PazePC). The question is if they are stable, since I can't find any publication...

09 October 2019 2,073 5 View

During raising the temperature in NAMD, the simulation is NVT or NVE?

Does anybody know, if I am raising temperature in NAMD with certain frequency, the simulation is held as NVT or NVE? Since, the temperature nor energy is not constant, what type of system it is...

01 February 2019 8,334 5 View

There is a NSAID which does not belong to COX2 inhibitors ?

All NSAIDs are COX2 inhibitors ? There is any NSAID which does not belong to the COX2 inhibitor family ?

05 June 2018 9,769 4 View

How reliable are the crystalographic structures, if a slight change of coordinates affects strongly the trajectory ?

Hello I have a very hard question. Let's consider a two molecular dynamics simulations with small-sized protein in the water solvent. 1. Simulation is performed with a crystallographic structure...

05 June 2018 843 10 View

How to interpret excited state molecular orbiatls ?

Hello There is a way to interpret shapes of excited state molecular orbitals like in the case of pi, sigma and n orbitals? Let's take an example of those in the attachment, they are excited...

03 April 2018 7,052 0 View

Final one electron symbolic density matrix - does it describe the highest excitation state?

I am trying to calculate some excitation states using Gaussian. When i run the CASSCF calculation in gaussian with nroot option (it gives opportunity to explore excitation states) - the Final...

10 November 2017 167 0 View

What is epigenetic change timescale?

Hello How much time it takes from an environmental stressor to epigenetic change? Days? Hours? Weeks? There is an article for it? Since, i can't find anything about it.

01 January 1970 9,818 2 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

03 March 2021 5,978 5 View

What's the best way to measure growth rates in House sparrow chicks from day 2 to day 10?

What's the best way to measure growth rates in House sparrow chicks from day 2 to day 10? Since, the growth curve from day 2 to 10 won't be like the "Logistic curve" it might not follow logistic...

03 March 2021 1,401 3 View