From gaussian how can find out homo lumo gap?

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Is there any new work in Gaussian software?

Gaussian is a computational software used for identity the vibration of a molecules

04 May 2015 8,894 2 View

My frequency output shows no errors, however, there's no frequency as a result on gausview. Does anyone know what I'm doing wrong?

I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...

31 July 2024 631 4 View

¿Are oxygen vacancies in semiconductors capable to change the band gap?

Dear all! Oxygen vacancies do raise negatively the Fermi level by increasing the negative charge in the semiconductor crystal structure. In the case of n-type semiconductors, I wonder if this...

30 July 2024 8,339 2 View

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program?

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...

28 July 2024 9,165 2 View

Is is possible to calculate the activation energy of Redox Reactions Using Gaussian?

Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...

18 July 2024 4,418 3 View

Please, from the computational calculations of an organic compounds using Gaussian program?

Using DFT/B3LYP/6-311++G

17 July 2024 7,720 1 View

What is wrong with my input file?

im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...

16 July 2024 6,040 4 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...

11 July 2024 2,498 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...

08 July 2024 7,551 1 View

How to confirm if quantum confinement effect was occurred?

I'm making quantum well with 2 different bandgap materials, but I'm not sure quantum confinement effect was occurred because the well width is ~ 60 nm. How can I make sure that effect? Is there...

02 July 2024 8,426 1 View

How to apply an external electric field in gaussian 16 or Material studio DMOL3 ?

I need to apply an external electric field to 4-hydroxybenzoic acid to compare the molecule's reactivity descriptors. Could you guide me on how to apply the electric field using Gaussian and...

01 July 2024 4,192 3 View