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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 1743 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 3806 Dec 14th 2:51 pm
Edoapra

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QMMM without MM - ab initio MD
Started By : Mdsimulation
1 1223 Oct 20th 12:49 pm
Sean
Gradient units
Started By : Mdsimulation
0 1175 Oct 20th 10:13 am
Mdsimulation
Problem in MP4 "TCE" energy calculation
Started By : Sujala
0 993 Oct 19th 2:20 pm
Sujala
DFT calculation issues.
Started By : Mike792
1 1150 Oct 16th 2:59 pm
Sean
How to view the optimized geometry from Nwchem geometry optimization?
Started By : DL Lee
2 1299 Oct 15th 5:17 pm
DL Lee
Density of states calculations
Started By : Aniruddha.dive
0 848 Oct 14th 12:19 pm
Aniruddha.dive
Changing basis set for ESP module
Started By : Fishstik785
3 1294 Oct 6th 2:18 pm
Edoapra
prepare error
Started By : Bme
0 875 Oct 6th 2:47 am
Bme
Different basis sets on same atom types using ECPs?
Started By : Barrymoo
1 817 Oct 5th 10:04 am
Edoapra
Plane wave calculation
Started By : Rahulsng
0 1001 Sep 29th 7:05 pm
Rahulsng
Geometry Optimization for radicals
Started By : Aniruddha
3 1524 Sep 29th 4:32 pm
Rahulsng
For more than 300 electron: fixing electrons in MO
Started By : Nwchemy
2 1366 Sep 23rd 9:31 am
Vladimir
Optical rotation calculated by TDDFT responding to a external field
Started By : Kyle
0 1041 Sep 17th 8:25 am
Kyle
SCF convergence issue
Started By : Con12
8 1862 Sep 14th 9:44 am
Edoapra
CDFT failed to optimize multipliers...
Started By : Michael
5 2344 Sep 14th 6:19 am
Michael
Excited state geometry optimization in the presence of external charges
Started By : Hzhekova
0 899 Sep 11th 10:23 am
Hzhekova
Organic molecule plus dication
Started By : Bob79
0 1118 Sep 4th 4:49 am
Bob79
Memory problem
Started By : Btam125
4 1202 Aug 10th 11:42 am
Edoapra
Calculating cartesian components of angular momentum for single MO?
Started By : Erikm
0 864 Aug 5th 2:39 am
Erikm
Constrained DFT in NWCHEM
Started By : Suoe
2 2650 Jul 29th 1:29 pm
Edoapra
geometry optimization by CDFT+COSMO
Started By : Jjmwindy
1 1370 Jul 29th 1:29 pm
Edoapra
cDFT convergencce issue
Started By : Mahbub03
4 2020 Jul 29th 1:27 pm
Edoapra
Nature of energy obtained from BSSE calcuations.
Started By : Neo
0 1075 Jul 26th 9:21 pm
Neo
Charge density of n-th excited state excited state in TDDFT framework.
Started By : Y.t.azar
2 964 Jul 25th 7:11 am
Y.t.azar
How to specify the B(5%HF)P86 functional
Started By : Dot matrix madness
2 806 Jul 23rd 2:28 am
Dot matrix madness

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