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
Third release candidate for NWChem 6.8 available
Started By : Edoapra
7 349 Dec 3rd 3:06 pm
Edoapra
Bug in Raman code
Started By : Sean
0 2051 Feb 2nd 5:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2177 Jan 28th 1:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5665 Oct 20th 3:12 pm
Edoapra

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Thread Title Replies Views Last Action
Feature request: improve MO output
Started By : WillEverett
1 475 Oct 20th 6:30 am
Sean
MCSCF output
Started By : Himadride
0 337 Oct 16th 6:35 am
Himadride
NMR calculation for solids(crystals)
Started By : NWfmohri
0 443 Oct 8th 7:30 pm
NWfmohri
Selected CI from a previous MCSCF computation
Started By : Himadride
0 411 Aug 23rd 6:35 am
Himadride
short range + long range wPBE
Started By : Zilong
2 507 Jul 18th 9:54 am
Zilong
RI-MP2 gradients
Started By : Mbanck
1 546 Jun 14th 9:27 am
Edoapra
CCSD gradients
Started By : Mbanck
7 817 May 29th 1:35 pm
Mbanck
Methodology for calculating J-couplings
Started By : Raul l
1 833 May 3rd 6:30 am
Niri
Post Hartree-Fock HOMO-LUMO gap
Started By : Hhg
3 2252 Apr 23rd 7:41 am
Leena
Excited States energy
Started By : Leena
0 493 Apr 19th 6:38 pm
Leena
Multiple charges question
Started By : Leena
0 397 Apr 19th 4:56 pm
Leena
Indirect Spin-Spin Coupling Tensors
Started By : Huangj3
0 579 Mar 28th 3:43 pm
Huangj3
g-Shift Tensor (in ppm)
Started By : Huangj3
0 514 Mar 28th 1:25 pm
Huangj3
Multipole derivatives in nwchem
Started By : Dnguyen
0 622 Mar 8th 9:51 am
Dnguyen
Conformational Searches
Started By : Gayverjr
0 500 Feb 27th 9:39 pm
Gayverjr
GCP - geometrical counterpoise correction
Started By : Contra
0 804 Feb 10th 6:40 am
Contra
Feature request: write entropy to RTDB
Started By : Drhaney
1 624 Feb 8th 9:25 am
Edoapra
COSMO_Intialize: goem_cart_get_failed.
Started By : Bmatson
2 1123 Dec 9th 7:21 pm
Edoapra
Cosmo Initialization
Started By : Tsenf
2 1405 Dec 3rd 2:20 pm
Tsenf
Initial velocities in QMD
Started By : Fabio
1 654 Nov 30th 9:20 am
Sean
Restarting CCSDT?
Started By : Louisgb
2 682 Nov 28th 10:29 pm
Jhammond
tddft with background point charges
Started By : Zzdbl520
3 721 Nov 24th 10:24 pm
Zzdbl520
NWchem print hessian during qmd
Started By : Fabio
1 714 Nov 16th 8:38 am
Sean
Relativistic NMR calculations
Started By : FPerras
0 831 Nov 12th 1:43 pm
FPerras
providing MO vec guesses
Started By : Kshrest
1 1251 Nov 9th 4:12 am
Yoge
Freezing Core orbitals in DFT calculation?
Started By : Bunnyslayerz
6 3176 Nov 5th 4:06 pm
Edoapra

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