What will be a good basis set for lanthanides for geometry optimization in Gaussian?

07 July 2018 0 9K Report

I have tried CSDZ. It is sometimes good for Gd(III), but not always reaching a convergence even for Gd(III). How about other anisotropic Ln (III) systems?

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Basis set and input instruction to calculate HOMO and LUMO using Orca for Imidazolium based organic salts?

Hey there, As a synthetic chemist delving into theoretical calculations for my imidazolium-based organic molecules, I would greatly appreciate any guidance on the appropriate input instructions...

09 August 2024 5,444 7 View

How to define an anisotropic material with asymmetric elastic compliance/stiffness matrix in ANSYS APDL?

I need to model an anisotropic material in which the Poisson's ratio ν_12 ≠ ν_21 and so on. Therefore, the elastic compliance matrix wouldn't be a symmetric one. In ANSYS APDL, for TB,ANEL...

09 August 2024 5,048 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

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

Franklin M. Fisher (1983) Disequilibrium Foundations of Equilibrium Economics. How is it estimated now? How is it related SMD results?

Fisher studied if there is an out-of-equilibrium process that rapidly converges to some equilibrium points. He claims that Hahn process has a Lyapounof function and therefore convergent to an...

15 July 2024 1,460 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