NWChem functionality

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Topics related to current and future functionality of NWChem
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Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1905 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1972 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5474 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
RI-MP2 gradients
Started By : Mbanck
1 480 Jun 14th 10:27 am
Edoapra
CCSD gradients
Started By : Mbanck
7 741 May 29th 2:35 pm
Mbanck
Methodology for calculating J-couplings
Started By : Raul l
1 737 May 3rd 7:30 am
Niri
Post Hartree-Fock HOMO-LUMO gap
Started By : Hhg
3 2164 Apr 23rd 8:41 am
Leena
Excited States energy
Started By : Leena
0 446 Apr 19th 7:38 pm
Leena
Multiple charges question
Started By : Leena
0 341 Apr 19th 5:56 pm
Leena
Indirect Spin-Spin Coupling Tensors
Started By : Huangj3
0 535 Mar 28th 4:43 pm
Huangj3
g-Shift Tensor (in ppm)
Started By : Huangj3
0 465 Mar 28th 2:25 pm
Huangj3
Multipole derivatives in nwchem
Started By : Dnguyen
0 582 Mar 8th 10:51 am
Dnguyen
Conformational Searches
Started By : Gayverjr
0 457 Feb 27th 10:39 pm
Gayverjr
GCP - geometrical counterpoise correction
Started By : Contra
0 736 Feb 10th 7:40 am
Contra
Feature request: write entropy to RTDB
Started By : Drhaney
1 567 Feb 8th 10:25 am
Edoapra
COSMO_Intialize: goem_cart_get_failed.
Started By : Bmatson
2 1045 Dec 9th 8:21 pm
Edoapra
Cosmo Initialization
Started By : Tsenf
2 1308 Dec 3rd 3:20 pm
Tsenf
Initial velocities in QMD
Started By : Fabio
1 616 Nov 30th 10:20 am
Sean
Restarting CCSDT?
Started By : Louisgb
2 646 Nov 28th 11:29 pm
Jhammond
tddft with background point charges
Started By : Zzdbl520
3 672 Nov 24th 11:24 pm
Zzdbl520
NWchem print hessian during qmd
Started By : Fabio
1 669 Nov 16th 9:38 am
Sean
Relativistic NMR calculations
Started By : FPerras
0 780 Nov 12th 2:43 pm
FPerras
providing MO vec guesses
Started By : Kshrest
1 1208 Nov 9th 5:12 am
Yoge
Freezing Core orbitals in DFT calculation?
Started By : Bunnyslayerz
6 3095 Nov 5th 5:06 pm
Edoapra
undocumented: DFT virtual spectrum vspec
Started By : Mernst
3 1684 Oct 25th 11:58 am
Mlundie
TD-DFT - units of transition moment
Started By : Mlundie
0 575 Oct 24th 1:37 am
Mlundie
Charged interstitial atom
Started By : AlexanderLV
6 1207 Sep 16th 12:51 am
AlexanderLV
Is GIAO implemented in optical rotation with any gauge representation?
Started By : Kyle
1 658 Sep 10th 5:21 pm
Niri

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