General Topics

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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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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
SODFT ZORA
2 2555 Apr 22nd 12:09 pm
Erikm

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