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
QMMM without MM - ab initio MD	1	1479	Oct 20th 12:49 pm Sean
Gradient units	0	1364	Oct 20th 10:13 am Mdsimulation
Problem in MP4 "TCE" energy calculation	0	1209	Oct 19th 2:20 pm Sujala
DFT calculation issues.	1	1394	Oct 16th 2:59 pm Sean
How to view the optimized geometry from Nwchem geometry optimization?	2	1638	Oct 15th 5:17 pm DL Lee
Density of states calculations	0	1058	Oct 14th 12:19 pm Aniruddha.dive
Changing basis set for ESP module	3	1538	Oct 6th 2:18 pm Edoapra
prepare error	0	1044	Oct 6th 2:47 am Bme
Different basis sets on same atom types using ECPs?	1	1001	Oct 5th 10:04 am Edoapra
Plane wave calculation	0	1194	Sep 29th 7:05 pm Rahulsng
Geometry Optimization for radicals	3	1886	Sep 29th 4:32 pm Rahulsng
For more than 300 electron: fixing electrons in MO	2	1594	Sep 23rd 9:31 am Vladimir
Optical rotation calculated by TDDFT responding to a external field	0	1238	Sep 17th 8:25 am Kyle
SCF convergence issue	8	2527	Sep 14th 9:44 am Edoapra
CDFT failed to optimize multipliers...	5	2713	Sep 14th 6:19 am Michael
Excited state geometry optimization in the presence of external charges	0	1096	Sep 11th 10:23 am Hzhekova
Organic molecule plus dication	0	1299	Sep 4th 4:49 am Bob79
Memory problem	4	1446	Aug 10th 11:42 am Edoapra
Calculating cartesian components of angular momentum for single MO?	0	1071	Aug 5th 2:39 am Erikm
Constrained DFT in NWCHEM	2	3001	Jul 29th 1:29 pm Edoapra
geometry optimization by CDFT+COSMO	1	1545	Jul 29th 1:29 pm Edoapra
cDFT convergencce issue	4	2485	Jul 29th 1:27 pm Edoapra
Nature of energy obtained from BSSE calcuations.	0	1249	Jul 26th 9:21 pm Neo
Charge density of n-th excited state excited state in TDDFT framework.	2	1220	Jul 25th 7:11 am Y.t.azar
How to specify the B(5%HF)P86 functional	2	981	Jul 23rd 2:28 am Dot matrix madness
DFT convergence issue	0	1742	Jul 14th 1:25 am Ph1130835

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