NWChem functionality

From NWChem

Topics related to current and future functionality of NWChem
Jump to: navigation, search

Announcement's Replies Views Last Action
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 257 Dec 14th 1:51 pm
Edoapra

Jump to page 1Prev 252345678Next 25Last
Thread Title Replies Views Last Action
cpsi_data_alloc: out of heap memory 0
Started By : Alankar86
1 680 Nov 23rd 10:35 am
Alankar86
Feature request: improve MO output
Started By : WillEverett
1 594 Oct 20th 6:30 am
Sean
MCSCF output
Started By : Himadride
0 393 Oct 16th 6:35 am
Himadride
NMR calculation for solids(crystals)
Started By : NWfmohri
0 522 Oct 8th 7:30 pm
NWfmohri
Selected CI from a previous MCSCF computation
Started By : Himadride
0 490 Aug 23rd 6:35 am
Himadride
short range + long range wPBE
Started By : Zilong
2 581 Jul 18th 9:54 am
Zilong
RI-MP2 gradients
Started By : Mbanck
1 665 Jun 14th 9:27 am
Edoapra
CCSD gradients
Started By : Mbanck
7 903 May 29th 1:35 pm
Mbanck
Methodology for calculating J-couplings
Started By : Raul l
1 969 May 3rd 6:30 am
Niri
Post Hartree-Fock HOMO-LUMO gap
Started By : Hhg
3 2379 Apr 23rd 7:41 am
Leena
Excited States energy
Started By : Leena
0 580 Apr 19th 6:38 pm
Leena
Multiple charges question
Started By : Leena
0 453 Apr 19th 4:56 pm
Leena
Indirect Spin-Spin Coupling Tensors
Started By : Huangj3
0 629 Mar 28th 3:43 pm
Huangj3
g-Shift Tensor (in ppm)
Started By : Huangj3
0 597 Mar 28th 1:25 pm
Huangj3
Multipole derivatives in nwchem
Started By : Dnguyen
0 680 Mar 8th 9:51 am
Dnguyen
Conformational Searches
Started By : Gayverjr
0 566 Feb 27th 9:39 pm
Gayverjr
GCP - geometrical counterpoise correction
Started By : Contra
0 898 Feb 10th 6:40 am
Contra
Feature request: write entropy to RTDB
Started By : Drhaney
1 689 Feb 8th 9:25 am
Edoapra
COSMO_Intialize: goem_cart_get_failed.
Started By : Bmatson
2 1198 Dec 9th 7:21 pm
Edoapra
Cosmo Initialization
Started By : Tsenf
2 1575 Dec 3rd 2:20 pm
Tsenf
Initial velocities in QMD
Started By : Fabio
1 738 Nov 30th 9:20 am
Sean
Restarting CCSDT?
Started By : Louisgb
2 749 Nov 28th 10:29 pm
Jhammond
tddft with background point charges
Started By : Zzdbl520
3 812 Nov 24th 10:24 pm
Zzdbl520
NWchem print hessian during qmd
Started By : Fabio
1 808 Nov 16th 8:38 am
Sean
Relativistic NMR calculations
Started By : FPerras
0 921 Nov 12th 1:43 pm
FPerras
providing MO vec guesses
Started By : Kshrest
1 1321 Nov 9th 4:12 am
Yoge

Forum >> NWChem's corner >> NWChem functionality
Jump to page 1Prev 252345678Next 25Last



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


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