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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 268 Dec 14th 1:51 pm
Edoapra

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Gradient units
Started By : Mdsimulation
0 698 Oct 20th 9:13 am
Mdsimulation
Problem in MP4 "TCE" energy calculation
Started By : Sujala
0 663 Oct 19th 1:20 pm
Sujala
DFT calculation issues.
Started By : Mike792
1 712 Oct 16th 1:59 pm
Sean
How to view the optimized geometry from Nwchem geometry optimization?
Started By : DL Lee
2 878 Oct 15th 4:17 pm
DL Lee
Density of states calculations
Started By : Aniruddha.dive
0 539 Oct 14th 11:19 am
Aniruddha.dive
Changing basis set for ESP module
Started By : Fishstik785
3 916 Oct 6th 1:18 pm
Edoapra
prepare error
Started By : Bme
0 575 Oct 6th 1:47 am
Bme
Different basis sets on same atom types using ECPs?
Started By : Barrymoo
1 552 Oct 5th 9:04 am
Edoapra
Plane wave calculation
Started By : Rahulsng
0 676 Sep 29th 6:05 pm
Rahulsng
Geometry Optimization for radicals
Started By : Aniruddha
3 1042 Sep 29th 3:32 pm
Rahulsng
For more than 300 electron: fixing electrons in MO
Started By : Nwchemy
2 1019 Sep 23rd 8:31 am
Vladimir
Optical rotation calculated by TDDFT responding to a external field
Started By : Kyle
0 725 Sep 17th 7:25 am
Kyle
SCF convergence issue
Started By : Con12
8 1107 Sep 14th 8:44 am
Edoapra
CDFT failed to optimize multipliers...
Started By : Michael
5 1700 Sep 14th 5:19 am
Michael
Excited state geometry optimization in the presence of external charges
Started By : Hzhekova
0 614 Sep 11th 9:23 am
Hzhekova
Organic molecule plus dication
Started By : Bob79
0 765 Sep 4th 3:49 am
Bob79
Memory problem
Started By : Btam125
4 936 Aug 10th 10:42 am
Edoapra
Calculating cartesian components of angular momentum for single MO?
Started By : Erikm
0 628 Aug 5th 1:39 am
Erikm
Constrained DFT in NWCHEM
Started By : Suoe
2 2207 Jul 29th 12:29 pm
Edoapra
geometry optimization by CDFT+COSMO
Started By : Jjmwindy
1 1103 Jul 29th 12:29 pm
Edoapra
cDFT convergencce issue
Started By : Mahbub03
4 1265 Jul 29th 12:27 pm
Edoapra
Nature of energy obtained from BSSE calcuations.
Started By : Neo
0 784 Jul 26th 8:21 pm
Neo
Charge density of n-th excited state excited state in TDDFT framework.
Started By : Y.t.azar
2 630 Jul 25th 6:11 am
Y.t.azar
How to specify the B(5%HF)P86 functional
Started By : Dot matrix madness
2 609 Jul 23rd 1:28 am
Dot matrix madness
DFT convergence issue
Started By : Ph1130835
0 1162 Jul 14th 12:25 am
Ph1130835

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