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
bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 9961 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
Started By : Edoapra
0 12297 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Feature request: improve MO output
Started By : WillEverett
1 1573 Oct 20th 7:30 am
Sean
MCSCF output
Started By : Himadride
0 919 Oct 16th 7:35 am
Himadride
NMR calculation for solids(crystals)
Started By : NWfmohri
0 1161 Oct 8th 8:30 pm
NWfmohri
Selected CI from a previous MCSCF computation
Started By : Himadride
0 1067 Aug 23rd 7:35 am
Himadride
RI-MP2 gradients
Started By : Mbanck
1 1552 Jun 14th 10:27 am
Edoapra
CCSD gradients
Started By : Mbanck
7 1949 May 29th 2:35 pm
Mbanck
Post Hartree-Fock HOMO-LUMO gap
Started By : Hhg
3 3811 Apr 23rd 8:41 am
Leena
Excited States energy
Started By : Leena
0 1132 Apr 19th 7:38 pm
Leena
Multiple charges question
Started By : Leena
0 960 Apr 19th 5:56 pm
Leena
Indirect Spin-Spin Coupling Tensors
Started By : Huangj3
0 1301 Mar 28th 4:43 pm
Huangj3
g-Shift Tensor (in ppm)
Started By : Huangj3
0 1344 Mar 28th 2:25 pm
Huangj3
Multipole derivatives in nwchem
Started By : Dnguyen
0 1156 Mar 8th 10:51 am
Dnguyen
Conformational Searches
Started By : Gayverjr
0 1095 Feb 27th 10:39 pm
Gayverjr
GCP - geometrical counterpoise correction
Started By : Contra
0 1602 Feb 10th 7:40 am
Contra
Feature request: write entropy to RTDB
Started By : Drhaney
1 1234 Feb 8th 10:25 am
Edoapra
COSMO_Intialize: goem_cart_get_failed.
Started By : Bmatson
2 1725 Dec 9th 8:21 pm
Edoapra
Cosmo Initialization
Started By : Tsenf
2 2958 Dec 3rd 3:20 pm
Tsenf
Initial velocities in QMD
Started By : Fabio
1 1282 Nov 30th 10:20 am
Sean
Restarting CCSDT?
Started By : Louisgb
2 1266 Nov 28th 11:29 pm
Jhammond
tddft with background point charges
Started By : Zzdbl520
3 1379 Nov 24th 11:24 pm
Zzdbl520
NWchem print hessian during qmd
Started By : Fabio
1 1412 Nov 16th 9:38 am
Sean
Relativistic NMR calculations
Started By : FPerras
0 1561 Nov 12th 2:43 pm
FPerras
providing MO vec guesses
Started By : Kshrest
1 1851 Nov 9th 5:12 am
Yoge
Freezing Core orbitals in DFT calculation?
Started By : Bunnyslayerz
6 4333 Nov 5th 5:06 pm
Edoapra
undocumented: DFT virtual spectrum vspec
Started By : Mernst
3 2501 Oct 25th 11:58 am
Mlundie

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