General Topics

Announcement's	Replies	Views	Last Action
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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