General Topics

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Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1909 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1975 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5478 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
Organic molecule plus dication
Started By : Bob79
0 568 Sep 4th 4:49 am
Bob79
Memory problem
Started By : Btam125
4 823 Aug 10th 11:42 am
Edoapra
Calculating cartesian components of angular momentum for single MO?
Started By : Erikm
0 569 Aug 5th 2:39 am
Erikm
Constrained DFT in NWCHEM
Started By : Suoe
2 2063 Jul 29th 1:29 pm
Edoapra
geometry optimization by CDFT+COSMO
Started By : Jjmwindy
1 984 Jul 29th 1:29 pm
Edoapra
cDFT convergencce issue
Started By : Mahbub03
4 1117 Jul 29th 1:27 pm
Edoapra
Nature of energy obtained from BSSE calcuations.
Started By : Neo
0 689 Jul 26th 9:21 pm
Neo
Charge density of n-th excited state excited state in TDDFT framework.
Started By : Y.t.azar
2 578 Jul 25th 7:11 am
Y.t.azar
How to specify the B(5%HF)P86 functional
Started By : Dot matrix madness
2 561 Jul 23rd 2:28 am
Dot matrix madness
DFT convergence issue
Started By : Ph1130835
0 1032 Jul 14th 1:25 am
Ph1130835
How to plot the excitation and emission spectra from output
Started By : Kadalichaitanya
0 839 Jul 8th 8:22 pm
Kadalichaitanya
How to draw dimer charge transfer graph
Started By : Kadalichaitanya
0 624 Jul 8th 3:28 am
Kadalichaitanya
linear response TDDFT calculations
Started By : Ph1130835
10 1695 Jul 2nd 5:01 am
Ph1130835
Energy Minimization
Started By : Amirmehdi
1 716 Jun 30th 3:41 pm
Sean
z-matrix definition in the segment file for md
Started By : Saeed1
0 590 Jun 22nd 11:44 pm
Saeed1
rt-TDDFT and OCCUP
Started By : Andreas
5 6616 Jun 22nd 8:56 am
Eenjoyzoo
difference between dft energy and dft optimize
Started By : Neo
1 765 Jun 16th 8:43 am
Sean
scf energy error
Started By : Aniruddha
2 657 Jun 11th 5:30 pm
Aniruddha
Overlap and Hamiltonian Matrix
Started By : Ph1130835
2 668 Jun 10th 4:35 am
Ph1130835
Density matrix and properties of specific excited state in TDDFT.
Started By : Y.t.azar
3 973 Jun 6th 10:48 am
Sean
Forum error: "The specified URL cannot be found "
Started By : Liviu
2 2791 Jun 4th 11:56 pm
Liviu
Crashes: linearly dependent basis set
Started By : Btam125
2 933 Jun 2nd 10:10 am
Btam125
Molecules breaking during geometry scan
Started By : Mkelley
0 548 May 28th 10:50 am
Mkelley
The program automatically added hydrogens when using symmetry
Started By : Auybv
5 1051 May 26th 12:51 pm
Edoapra
bug after r26901: rotational entropy missing from output
Started By : Mernst
1 745 May 26th 10:11 am
Edoapra

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