General Topics

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Announcement's Replies Views Last Action
Third release candidate for NWChem 6.8 available
Started By : Edoapra
7 351 Dec 3rd 3:06 pm
Edoapra
Bug in Raman code
Started By : Sean
0 2052 Feb 2nd 5:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2178 Jan 28th 1:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5665 Oct 20th 3:12 pm
Edoapra

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Thread Title Replies Views Last Action
For more than 300 electron: fixing electrons in MO
Started By : Nwchemy
2 973 Sep 23rd 8:31 am
Vladimir
Optical rotation calculated by TDDFT responding to a external field
Started By : Kyle
0 664 Sep 17th 7:25 am
Kyle
SCF convergence issue
Started By : Con12
8 1009 Sep 14th 8:44 am
Edoapra
CDFT failed to optimize multipliers...
Started By : Michael
5 1617 Sep 14th 5:19 am
Michael
Excited state geometry optimization in the presence of external charges
Started By : Hzhekova
0 571 Sep 11th 9:23 am
Hzhekova
Organic molecule plus dication
Started By : Bob79
0 640 Sep 4th 3:49 am
Bob79
Memory problem
Started By : Btam125
4 870 Aug 10th 10:42 am
Edoapra
Calculating cartesian components of angular momentum for single MO?
Started By : Erikm
0 600 Aug 5th 1:39 am
Erikm
Constrained DFT in NWCHEM
Started By : Suoe
2 2118 Jul 29th 12:29 pm
Edoapra
geometry optimization by CDFT+COSMO
Started By : Jjmwindy
1 1037 Jul 29th 12:29 pm
Edoapra
cDFT convergencce issue
Started By : Mahbub03
4 1179 Jul 29th 12:27 pm
Edoapra
Nature of energy obtained from BSSE calcuations.
Started By : Neo
0 739 Jul 26th 8:21 pm
Neo
Charge density of n-th excited state excited state in TDDFT framework.
Started By : Y.t.azar
2 600 Jul 25th 6:11 am
Y.t.azar
How to specify the B(5%HF)P86 functional
Started By : Dot matrix madness
2 581 Jul 23rd 1:28 am
Dot matrix madness
DFT convergence issue
Started By : Ph1130835
0 1084 Jul 14th 12:25 am
Ph1130835
How to plot the excitation and emission spectra from output
Started By : Kadalichaitanya
0 880 Jul 8th 7:22 pm
Kadalichaitanya
How to draw dimer charge transfer graph
Started By : Kadalichaitanya
0 648 Jul 8th 2:28 am
Kadalichaitanya
linear response TDDFT calculations
Started By : Ph1130835
10 1778 Jul 2nd 4:01 am
Ph1130835
Energy Minimization
Started By : Amirmehdi
1 749 Jun 30th 2:41 pm
Sean
z-matrix definition in the segment file for md
Started By : Saeed1
0 624 Jun 22nd 10:44 pm
Saeed1
rt-TDDFT and OCCUP
Started By : Andreas
5 6700 Jun 22nd 7:56 am
Eenjoyzoo
difference between dft energy and dft optimize
Started By : Neo
1 799 Jun 16th 7:43 am
Sean
scf energy error
Started By : Aniruddha
2 689 Jun 11th 4:30 pm
Aniruddha
Overlap and Hamiltonian Matrix
Started By : Ph1130835
2 726 Jun 10th 3:35 am
Ph1130835
Density matrix and properties of specific excited state in TDDFT.
Started By : Y.t.azar
3 1029 Jun 6th 9:48 am
Sean

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