13 Questions 18 Answers 0 Followers
Questions related from Anand Bharadvaja
how to run PES (relaxed and rigid) of excited states using Gaussian ?
08 August 2018 9,545 4 View
a detailed steps would be appreciated
06 June 2018 9,553 0 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
10 October 2017 3,450 7 View
Can we print Normalised GTO primitives exponents and coefficients: exponents and coefficients using Gaussian 03 thanks
08 August 2017 3,618 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...
08 August 2017 8,005 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...
07 July 2017 7,549 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.
06 June 2017 2,511 4 View
is there any programme to calculate molecular densities and static potential ? thanks ab
08 August 2016 8,542 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...
08 August 2016 1,376 0 View
how can Gaussian 98 input files be made compatible with Gaussian 03/ 09 so that the same can be used for calculations
06 June 2016 3,399 2 View
can someone please send me input file for water to calculate radial density and potential using Gaussian 03? thanks
06 June 2016 4,386 2 View
how to calculate radial density and spherically averaged potential as a function of radial distance using (a) SCELIB (b) Gaussian
05 May 2016 7,300 2 View
The values are given on the nist website.
11 November 2013 3,902 0 View
