a detailed steps would be appreciated
how to run PES (relaxed and rigid) of excited states using Gaussian ?
07 August 2018 9,571 4 View
To optimise CI4 using Gaussian 09 i need to know what should i write in route setion and molecule speccification as a test, any basis set would suffice the purpose
09 October 2017 3,477 7 View
Can we print Normalised GTO primitives exponents and coefficients: exponents and coefficients using Gaussian 03 thanks
07 August 2017 3,653 2 View
I am using the following command for GeH4 molecule in Gaussian 03 and 09 #p HF/cc-pVDZ pop=full test GFinput 6D 10F however i am getting different basis AO sets in two cases, Even the AOs...
07 August 2017 8,029 3 View
A molecule in D infinity point group like CO2. i need to work in D2H how can i run using Gaussian 03 to obtain coordinates and other parameters in D2h point group sym similarly C infinity in...
06 July 2017 7,578 16 View
Pl help me in understanding how to calculates excited states of a molecule. what should be written in % section, route section and title section.
05 June 2017 2,544 4 View
is there any programme to calculate molecular densities and static potential ? thanks ab
07 August 2016 8,570 0 View
I got gaussian 03. I am new to it as well. I want to calculate radial density and electrostatic potential for a radical. unfortunately i am not aware of commands. pl help what should i write...
07 August 2016 1,436 0 View
can someone please send me input file for water to calculate radial density and potential using Gaussian 03? thanks
05 June 2016 4,412 2 View
how can Gaussian 98 input files be made compatible with Gaussian 03/ 09 so that the same can be used for calculations
05 June 2016 3,422 2 View
I'm trying to calculate the tolerance factors of the hydride perovskite and the value calculated by me and the reported values are contradictory. Need more clarity in using the correct ionic radii...
01 August 2024 2,614 1 View
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? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...
28 July 2024 9,165 2 View
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
Using DFT/B3LYP/6-311++G
17 July 2024 7,720 1 View
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
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
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
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
I want to perform DFT calculations for a triple cation mixed crystal. Which software is preferable and free?
28 June 2024 5,255 2 View
