General Topics

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Conformational Space Travel in NWCHEM
0 1664 Jul 4th 1:47 am
Chenwei
How to compute overlap between two wavefunctions in NWChem
3 3458 Jun 30th 7:13 am
Saba
Development snapshot June 17, 2013
0 1527 Jun 27th 4:26 pm
Mef362
comparison with other ab nitio modelling package
2 1921 Jun 26th 1:23 pm
Wl
Problem with the Vxc matrix
6 2044 Jun 21st 12:43 am
Boulange
SO-DFT calculations.
2 2700 Jun 20th 11:26 pm
Ssingh chem
Solvent help?
0 1416 Jun 20th 8:18 am
Bunnyslayerz
Difficulties with LC-BLYP functional in TD-DFT?
1 2750 Jun 18th 6:38 am
Niri
Preconditioned conjugate gradient SCF
4 3571 Jun 4th 5:27 pm
Niri
COSMO and UHF?
8 3393 Jun 3rd 12:31 pm
MSiebert
Frequency calculation for C70 fullerene crashing, do not understand error
3 2479 May 28th 9:15 am
Bert
Calculating delta G from frequency calculation.
4 4041 May 13th 3:46 pm
Beckmw
molecular orbitals conversion from .movecs to .txt
2 3055 May 13th 7:51 am
Wl
optimization in DFT-D3
3 4146 May 7th 12:13 pm
Bert
NWChem 7 to be released soon?
1 1847 May 6th 2:46 pm
Jean
VSCF PES for a linear molecule
2 2317 May 3rd 12:13 am
Andrewb
pspw_dplot
2 1707 May 2nd 4:16 pm
Makhyoun
Error in input file:
1 1654 Apr 30th 9:07 am
Bert
doubts in input file: error atomscf
1 2945 Apr 30th 9:05 am
Bert
Relativistic basis
1 1755 Apr 30th 9:00 am
Bert
how to output wavefunctions
1 2086 Apr 22nd 3:22 pm
Bert
units for plane wave cutoffs
1 1741 Apr 22nd 8:05 am
Ajpalace
Memory Problem in TDDFT Calculation using NWChem 6.1.1
8 6195 Apr 19th 1:46 am
Davide68
DFT-D3 and CGMIN option
1 1894 Apr 8th 1:13 pm
Huub
Fermi level relative to ...?
0 1898 Apr 8th 6:42 am
Davisneale

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