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
Plane wave calculation	0	1195	Sep 29th 7:05 pm Rahulsng
Geometry Optimization for radicals	3	1887	Sep 29th 4:32 pm Rahulsng
For more than 300 electron: fixing electrons in MO	2	1595	Sep 23rd 9:31 am Vladimir
Optical rotation calculated by TDDFT responding to a external field	0	1239	Sep 17th 8:25 am Kyle
SCF convergence issue	8	2528	Sep 14th 9:44 am Edoapra
CDFT failed to optimize multipliers...	5	2714	Sep 14th 6:19 am Michael
Excited state geometry optimization in the presence of external charges	0	1097	Sep 11th 10:23 am Hzhekova
Organic molecule plus dication	0	1300	Sep 4th 4:49 am Bob79
Memory problem	4	1447	Aug 10th 11:42 am Edoapra
Calculating cartesian components of angular momentum for single MO?	0	1072	Aug 5th 2:39 am Erikm
Constrained DFT in NWCHEM	2	3002	Jul 29th 1:29 pm Edoapra
geometry optimization by CDFT+COSMO	1	1546	Jul 29th 1:29 pm Edoapra
cDFT convergencce issue	4	2486	Jul 29th 1:27 pm Edoapra
Nature of energy obtained from BSSE calcuations.	0	1250	Jul 26th 9:21 pm Neo
Charge density of n-th excited state excited state in TDDFT framework.	2	1221	Jul 25th 7:11 am Y.t.azar
How to specify the B(5%HF)P86 functional	2	982	Jul 23rd 2:28 am Dot matrix madness
DFT convergence issue	0	1743	Jul 14th 1:25 am Ph1130835
How to plot the excitation and emission spectra from output	0	1547	Jul 8th 8:22 pm Kadalichaitanya
How to draw dimer charge transfer graph	0	1081	Jul 8th 3:28 am Kadalichaitanya
linear response TDDFT calculations	10	3219	Jul 2nd 5:01 am Ph1130835
Energy Minimization	1	1437	Jun 30th 3:41 pm Sean
z-matrix definition in the segment file for md	0	1216	Jun 22nd 11:44 pm Saeed1
difference between dft energy and dft optimize	1	1438	Jun 16th 8:43 am Sean
scf energy error	2	1440	Jun 11th 5:30 pm Aniruddha
Overlap and Hamiltonian Matrix	2	1274	Jun 10th 4:35 am Ph1130835
Density matrix and properties of specific excited state in TDDFT.	3	1793	Jun 6th 10:48 am Sean

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