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
DFT energy component under COSMO model	1	2016	Jul 22nd 3:53 pm Edoapra
Molecular Orbital Components	1	1954	Jul 22nd 3:26 pm Edoapra
Job Stopped	15	2746	Jul 21st 3:23 pm Grad
more significant digits	2	2165	Jul 17th 6:47 pm Jtravers
Problem with ubuntu and NWChem	4	2202	Jul 17th 6:10 pm Hong420
Possible Bug in NWCHEM: TD-B97	6	3319	Jul 10th 9:11 am Bert
CCSD iterations does not converge	11	6374	Jul 10th 9:08 am Bert
Welcome...	3	2622	Jul 8th 2:34 pm Niri
Looking for help on electron transfer using CDFT	2	2143	Jul 8th 2:28 pm Mahbub03
Question about "DRIVER"	2	2078	Jul 8th 3:18 am Hong420
Convergence Failure-B3LYP-D3 single point calculations for Transition Metal Complexes	4	6654	Jul 5th 7:34 am Manu nwchem
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

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