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
How to plot the excitation and emission spectra from output	0	1545	Jul 8th 8:22 pm Kadalichaitanya
How to draw dimer charge transfer graph	0	1079	Jul 8th 3:28 am Kadalichaitanya
linear response TDDFT calculations	10	3217	Jul 2nd 5:01 am Ph1130835
Energy Minimization	1	1435	Jun 30th 3:41 pm Sean
z-matrix definition in the segment file for md	0	1214	Jun 22nd 11:44 pm Saeed1
difference between dft energy and dft optimize	1	1436	Jun 16th 8:43 am Sean
scf energy error	2	1438	Jun 11th 5:30 pm Aniruddha
Overlap and Hamiltonian Matrix	2	1272	Jun 10th 4:35 am Ph1130835
Density matrix and properties of specific excited state in TDDFT.	3	1791	Jun 6th 10:48 am Sean
Forum error: "The specified URL cannot be found "	2	5329	Jun 4th 11:56 pm Liviu
Crashes: linearly dependent basis set	2	1691	Jun 2nd 10:10 am Btam125
Molecules breaking during geometry scan	0	1003	May 28th 10:50 am Mkelley
The program automatically added hydrogens when using symmetry	5	2157	May 26th 12:51 pm Edoapra
bug after r26901: rotational entropy missing from output	1	1521	May 26th 10:11 am Edoapra
electrostatic potential in the array of points	1	1528	May 21st 8:13 am P99
Partial charges on the atom	9	2273	May 18th 10:52 am Sean
String error always at the nbead 13: 'movecs_converged: error reading file'	8	2076	May 12th 1:05 pm Pdpatel
Non Relativistic LANL2DZ	0	1576	May 11th 4:45 am Hde
Becke charges	1	1421	May 7th 11:17 am Pdpatel
2D surface (slab) geometry calculation example	0	1454	May 3rd 6:33 pm Tholme
Nwpw band dplot	0	1070	Apr 27th 4:52 am Btam125
SODFT ZORA	2	2553	Apr 22nd 12:09 pm Erikm
Dplot DGEMM parameter error	2	1391	Apr 15th 3:06 am Btam125
ARMCI DASSERT fail	4	1948	Apr 15th 3:01 am Btam125
RT-TDDFT restart	2	1563	Apr 13th 4:02 pm Extremis

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