Kerry W Hipps

6 Questions 8 Answers 0 Followers

Questions related from Kerry W Hipps

What is the meaning of the total charge listing in the OUTCAR VASP file?

The outcar file has the following: total charge # of ion s p d tot ------------------------------------------ 1 0.865 1.796 0.000 2.661 2 0.865 1.796...

22 July 2024 1,433 1 View

What can be done about a Gaussian 16 error : CPHF failed to converge in LinEq2 ?

--link1-- %OldChk=8PhOPc_DMF_gs.chk %Chk=8PhOPc_DMF_ex.chk # td=(singlets,nstates=12) CAM-B3LYP TZVP Geom=check guess=read scrf=(solvent=n,n-dimethylformamide) Int=(Ultrafine) 8-PhOPc...

26 January 2024 4,470 2 View

Parameters for SCRF-SMD calculations with phenyloctane?

I would like to use Gaussian to calculate heats and free energies of solutions for organic compounds dissolved in phenyloctane using the SCRF(SMD) method. What properties do I need to have and...

06 September 2021 9,350 3 View

Software for bond manipulation with POSCAR (VASP) files?

I am calculating adsorption energies of molecules on surfaces using VASP. Every time I want to modify the starting configuration of the molecule, I am doing this long process of converting...

20 January 2021 2,841 3 View

Why does Gaussian opt+freq job optimizes fine but crashes during Frec calc?

I am running jobs like # opt freq uwb97xd/6-311g(d,p) integral=grid=ultrafine geom=connectivity They complete the optimizations steps and then die during force calculations. An example of the...

09 July 2020 7,631 1 View

How should I respond to this warning message in Gaussian 09?

When running jobs similar to: # opt freq ub3lyp/6-311g geom=connectivity I often get this warning message: **** Warning!!: The largest alpha MO coefficient is 0.20327268D+02 Is this a...

14 May 2020 4,622 7 View