NWChem functionality

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Forum >> NWChem's corner >> NWChem functionality

Announcement's	Replies	Views	Last Action
Bug in Raman code Started By : Sean	0	1919	Feb 2nd 6:45 pm Sean
NWChem 6.6: bug in geometry optimization Started By : Edoapra	0	1992	Jan 28th 2:50 pm Edoapra
Sticky: NWChem 6.6 available for download Started By : Edoapra	0	5501	Oct 20th 4:12 pm Edoapra

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Thread Title	Replies	Views	Last Action
short range + long range wPBE Started By : Zilong	2	464	Jul 18th 10:54 am Zilong
RI-MP2 gradients Started By : Mbanck	1	486	Jun 14th 10:27 am Edoapra
CCSD gradients Started By : Mbanck	7	750	May 29th 2:35 pm Mbanck
Methodology for calculating J-couplings Started By : Raul l	1	744	May 3rd 7:30 am Niri
Post Hartree-Fock HOMO-LUMO gap Started By : Hhg	3	2170	Apr 23rd 8:41 am Leena
Excited States energy Started By : Leena	0	447	Apr 19th 7:38 pm Leena
Multiple charges question Started By : Leena	0	342	Apr 19th 5:56 pm Leena
Indirect Spin-Spin Coupling Tensors Started By : Huangj3	0	540	Mar 28th 4:43 pm Huangj3
g-Shift Tensor (in ppm) Started By : Huangj3	0	473	Mar 28th 2:25 pm Huangj3
Multipole derivatives in nwchem Started By : Dnguyen	0	586	Mar 8th 10:51 am Dnguyen
Conformational Searches Started By : Gayverjr	0	462	Feb 27th 10:39 pm Gayverjr
GCP - geometrical counterpoise correction Started By : Contra	0	742	Feb 10th 7:40 am Contra
Feature request: write entropy to RTDB Started By : Drhaney	1	571	Feb 8th 10:25 am Edoapra
COSMO_Intialize: goem_cart_get_failed. Started By : Bmatson	2	1054	Dec 9th 8:21 pm Edoapra
Cosmo Initialization Started By : Tsenf	2	1318	Dec 3rd 3:20 pm Tsenf
Initial velocities in QMD Started By : Fabio	1	617	Nov 30th 10:20 am Sean
Restarting CCSDT? Started By : Louisgb	2	654	Nov 28th 11:29 pm Jhammond
tddft with background point charges Started By : Zzdbl520	3	677	Nov 24th 11:24 pm Zzdbl520
NWchem print hessian during qmd Started By : Fabio	1	675	Nov 16th 9:38 am Sean
Relativistic NMR calculations Started By : FPerras	0	787	Nov 12th 2:43 pm FPerras
providing MO vec guesses Started By : Kshrest	1	1210	Nov 9th 5:12 am Yoge
Freezing Core orbitals in DFT calculation? Started By : Bunnyslayerz	6	3105	Nov 5th 5:06 pm Edoapra
undocumented: DFT virtual spectrum vspec Started By : Mernst	3	1687	Oct 25th 11:58 am Mlundie
TD-DFT - units of transition moment Started By : Mlundie	0	584	Oct 24th 1:37 am Mlundie
Charged interstitial atom Started By : AlexanderLV	6	1214	Sep 16th 12:51 am AlexanderLV

Forum >> NWChem's corner >> NWChem functionality

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