from the default cartesian to spherical >>> https://nwchemgit.github.io/Basis.html#spherical-or-cartesian >>> By doing so, the code should run faster

getting the default of MPI-TS, which is usually terrible. Second, you are running with one MPI process on a Cray machine, which is not a good use of the computer (I assume it has 64 or 128

basis segment cartesian > > * library 6-31g(d,p) file ./../basis_sets/ > > end > > dft > > xc b3lyp > > end > > driver > > maxiter 10 > >

of the default cartesian one, since it will make the calculation more numerically stable and faster. BASIS spherical * library 6-31+G* END On Monday, February 26, 2024 at 4:57:10 PM

spherical/cartesian keywords from the basis library files. In this specific case, spherical functions will be used (instead of the default cartesian) On Friday, January 5, 2024

Dear All, I am trying to run calculations for the optical rotation tensor, and not having a lot of success with it, for reasons that are entirely

integer (default) > ilp64 : 8 bytes integer > > If the arguments to the sourced script are ignored (consult docs for > your shell) the alternative way to specify target is

Bylaska wrote: geometry units angstroms system crystal cartesian lat_a 7.5676 lat_b 7.5676 lat_c 28.7569 alpha 90 beta 90 gamma 120 end I think you need to add the “cartesianâ€

Def2-TZVP end I would also recommend to use spherical basis functions instead of the default cartesian, too. https://nwchemgit.github.io/Basis.html#spherical-or-cartesian

written by default at every timestep. By >>> changing the value of print_xyz >>> >>> the trajectory file will be written less often. >>> For

printed by default at least in my calculations. El miércoles, 27 de julio de 2022 a las 1:41:27 UTC+2, Edoardo Aprà escribió: > The Hessian matrix is printed by default. > >

Dear all, I am doing the RODFT calculation for a open shell system, but I find the print occupation number is ************, this is the output: 33 -

shm by default. I have removed all content in >>>>>>>>>>>>>> /dev/shm and /local (local scratch) on each node before the nwchem job

and the default > cartesian basis in the TCE input file, you end up using 69 basis functions > in MP2 and 75 functions in TCE. This results in discrepancies in all the > energies

that using cartesian with cc-pVnZ sets is not recommended. Yet NWchem defaults to using cartesian functions with cc basis sets. Thus current default program behavior is to do things

(the default is cartesian)? > https://nwchemgit.github.io/Basis.html#-spherical-or-cartesian > > basis spherical > > Al library aug-cc-pVQZ > bqAl library

NWChem uses cartesian basis by default, resulting in 156 atomic orbitals. If you add the keyword spherical, the number of AOs decreases to 126. https://nwchemgit.github.io/Basis

from the default cartesian to spherical basis set >>> as >>> shown in the input snippet below. >>> >>> basis spherical >>> * library

from the default cartesian to spherical and added the common approach to freeze the core orbitals, too) basis spherical * library 6-311++G** end scf uhf doublet end mp2 freeze atomic

set from cartesian (default) to spherical? >>>> This is not going to have only a modest improvement in time to solution, >>>> but it could improve numerical

. The default LDA functionals in NWChem are slater vwn_5 >>> >>> https://nwchemgit.github.io/Density-Functional-Theory-for-Molecules.html#exchange

Thanks. I am attaching the two files. Javier On Thu, 27 May 2021 at 18:23, Edoardo Aprà wrote: > Please try the following: > rename the files

using all default > options. Therefore, NWChem has adopted cartesian functions. In other words, > as I was trying to convey in my earlier message, the spherical keyword >

Dr. Aprà , I appreciate how fuller documentation can aid with things, and I've attached the resultant output from the input that you sent. I should

This appears to have remedied the issue. Thank you. On Monday, March 1, 2021 at 11:19:13 AM UTC-6 Edoardo Aprà wrote: > The following line in the

> # Cartesian Coordinates in the form xyz >>>> N 0.66764 3.46886 -0.03471 >>>> O 0.14102 2.42024 -0.41981 >>>> F -0.24097 4.28862 0.51952

be in Cartesian coordinates. The default coordinate system for geometry optimizations in NWChem is internal coordinates (bonds, angles, dihedrals), which usually is more efficient

from the default cartesian to spherical, > the convergence issue is fixed. > > basis spherical > * library cc-pVTZ > end > > https://nwchemgit.github.io/Basis

Dear NWChem community, I have been attempting to get molecular mechanics working for about a week now to no avail. I am having particular trouble

coordinates by default, but can I make NWChem switch to cartesian coordinates for the saddle optimization? I ask because I believe Cartesian optimization to be slower but more robust