General Topics


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 10001 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12338 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
how to get band gap in eV
 0 853 Jul 7th 9:37 pm
Subrata.jana
Regarding Calculation of Lennard-Jones potentials and Bond/Angle/Dihedral force constant in NWCHEM
 0 839 Jun 26th 2:58 pm
Dasdevashishdas
fraction occupation number for C
 0 755 Jun 24th 11:58 pm
Subrata.jana
NWchem as Linux package (ubuntu 16.04) crashing.
 0 1126 Jun 22nd 1:32 pm
Miro ilias
fractional electron charge
 1 1228 Jun 22nd 6:40 am
Subrata.jana
Calculation of reaction barrier height.
 1 959 Jun 16th 11:29 am
Bikash Patra
Problem in running AlCl3 molecule with symmetry tag.
 4 921 Jun 15th 10:13 am
Bikash Patra
plotting exchange potential
 0 848 Jun 11th 7:12 am
Subrata.jana
number of correlated electrons
 3 936 Jun 8th 3:11 am
Caoz
Is it possible in NWChem to determine the individual BDE for any Bond in an organic molecule?
 0 732 Jun 2nd 10:57 pm
Brajib
Hello, I am a new member, not yet downloaded/installed NWChem
 0 766 Jun 2nd 9:39 am
Brajib
import wavefunction
 0 953 May 21st 9:01 pm
Mouse
use nwchem as a library (plans)
 1 1649 May 19th 1:48 pm
Bylaska
Transition moments from DPLOT cube file transition density
 0 959 May 5th 4:33 pm
TomasN
Is it possible to combine FON and the Raman calculations?
 1 1456 Apr 30th 9:34 pm
AisanahtuE
About"ga_orthog: hard zero"
 2 1359 Apr 14th 7:23 pm
Jianyong Yuan
Calculation of exchange potential for meta-gga functional.
 0 941 Apr 14th 12:26 pm
Bikash Patra
NWchem only recognizes P1 space group
 0 658 Apr 14th 11:28 am
Kianooshk
Problem in running CS2 molecule.
 2 875 Mar 28th 8:31 am
Bikash Patra
Question about Fukui Reactivity Parameters from Chemcraft's developers
 1 1188 Mar 26th 9:14 am
Rintontin
Progress/Plan for optimizing NWChem to Xeon Phi Knights Landing?
 9 2397 Mar 20th 9:34 pm
Jhammond
nwchem compiling
 0 729 Mar 9th 5:33 am
Kanguru
Transition dipole moment between excited states
 0 1113 Mar 3rd 5:07 am
Bxfine
Problem when computing giao shieldings
 4 938 Feb 22nd 7:41 am
Armando
RT_TDDFT test case
 0 943 Feb 20th 8:45 am
Bikash
imaginary frequencies before the translations and rotations are projected out
 1 1113 Feb 14th 7:02 am
Sean

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