General Topics

From NWChem

General topics related to NWChem
Jump to: navigation, search

Announcement's Replies Views Last Action
bse.pnl.gov replaced by www.basissetexchange.org. Forum closed
Started By : Edoapra
0 277 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2756 Dec 14th 2:51 pm
Edoapra

Jump to page 1Prev 2545678910Next 25Last
Thread Title Replies Views Last Action
Is it possible in NWChem to determine the individual BDE for any Bond in an organic molecule?
Started By : Brajib
0 498 Jun 2nd 10:57 pm
Brajib
Hello, I am a new member, not yet downloaded/installed NWChem
Started By : Brajib
0 520 Jun 2nd 9:39 am
Brajib
import wavefunction
Started By : Mouse
0 665 May 21st 9:01 pm
Mouse
use nwchem as a library (plans)
Started By : Stanos4
1 1271 May 19th 1:48 pm
Bylaska
Transition moments from DPLOT cube file transition density
Started By : TomasN
0 695 May 5th 4:33 pm
TomasN
Is it possible to combine FON and the Raman calculations?
Started By : AisanahtuE
1 588 Apr 30th 9:34 pm
AisanahtuE
About"ga_orthog: hard zero"
Started By : Jianyong Yuan
2 1009 Apr 14th 7:23 pm
Jianyong Yuan
Calculation of exchange potential for meta-gga functional.
Started By : Bikash Patra
0 705 Apr 14th 12:26 pm
Bikash Patra
NWchem only recognizes P1 space group
Started By : Kianooshk
0 441 Apr 14th 11:28 am
Kianooshk
Problem in running CS2 molecule.
Started By : Bikash Patra
2 604 Mar 28th 8:31 am
Bikash Patra
Question about Fukui Reactivity Parameters from Chemcraft's developers
Started By : Rintontin
1 898 Mar 26th 9:14 am
Rintontin
Progress/Plan for optimizing NWChem to Xeon Phi Knights Landing?
Started By : Hiromasa
9 2028 Mar 20th 9:34 pm
Jhammond
nwchem compiling
Started By : Kanguru
0 518 Mar 9th 5:33 am
Kanguru
Transition dipole moment between excited states
Started By : Bxfine
0 853 Mar 3rd 5:07 am
Bxfine
Problem when computing giao shieldings
Started By : Armando
4 715 Feb 22nd 7:41 am
Armando
RT_TDDFT test case
Started By : Bikash
0 714 Feb 20th 8:45 am
Bikash
imaginary frequencies before the translations and rotations are projected out
Started By : Amelia
1 846 Feb 14th 7:02 am
Sean
Geometry/gradient orientation
Started By : Cgr
1 955 Feb 4th 5:20 pm
Rangsiman
Wondering about Unit conversion in RT-TDDFT
Started By : Rangsiman
2 772 Feb 4th 10:29 am
Rangsiman
Exchange potential at each grid point.
Started By : Bikash Patra
0 673 Jan 28th 9:24 pm
Bikash Patra
Problem in understanding of 2nd and 3rd derivative in Slater exchange in xc_dirac.F file.
Started By : Bikash Patra
0 680 Jan 28th 9:27 am
Bikash Patra
problem " eafsize "
Started By : Lilabdb
2 2324 Jan 25th 3:10 pm
Yywalnut
Understanding the movecs file
Started By : Ytang
0 906 Jan 25th 10:25 am
Ytang
dplot got all zero densities
Started By : Ytang
2 835 Jan 24th 7:15 pm
Ytang
Problem in getting exchange energy of transition metals.
Started By : Bikash Patra
2 566 Jan 24th 10:32 am
Bikash Patra

Forum >> NWChem's corner >> General Topics
Jump to page 1Prev 2545678910Next 25Last



Who's here now Members 0 Guests 1 Bots/Crawler 6


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC