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
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
Forum error: "The specified URL cannot be found "	2	5331	Jun 4th 11:56 pm Liviu
Crashes: linearly dependent basis set	2	1693	Jun 2nd 10:10 am Btam125
Molecules breaking during geometry scan	0	1005	May 28th 10:50 am Mkelley
The program automatically added hydrogens when using symmetry	5	2159	May 26th 12:51 pm Edoapra
bug after r26901: rotational entropy missing from output	1	1523	May 26th 10:11 am Edoapra
electrostatic potential in the array of points	1	1530	May 21st 8:13 am P99
Partial charges on the atom	9	2275	May 18th 10:52 am Sean
String error always at the nbead 13: 'movecs_converged: error reading file'	8	2078	May 12th 1:05 pm Pdpatel
Non Relativistic LANL2DZ	0	1578	May 11th 4:45 am Hde
Becke charges	1	1423	May 7th 11:17 am Pdpatel
2D surface (slab) geometry calculation example	0	1456	May 3rd 6:33 pm Tholme
Nwpw band dplot	0	1072	Apr 27th 4:52 am Btam125

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