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Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1903 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1969 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5473 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
problem with RT-TDDFT script
Started By : Dsd
0 509 Nov 26th 8:21 am
Dsd
Accessing electron density from dplot via python
Started By : Mjw99
10 1890 Nov 26th 4:50 am
Mjw99
CIS v. RPA in TDDFT calculations
Started By : Giaccai
1 1133 Nov 23rd 6:54 pm
Edoapra
Many large negative frequencies
Started By : Pdpatel
6 1101 Nov 2nd 8:58 am
Pdpatel
partial dos for clusters
Started By : Bin4673
0 569 Oct 29th 10:51 am
Bin4673
Problems with Resonance Raman Calculation
Started By : Ezshay
6 917 Oct 29th 7:15 am
Ezshay
Diabatic coupling using CDFT
Started By : St
0 554 Oct 26th 11:45 pm
St
Electron transfer between two different conjugated molecules
Started By : Julien ide
4 4315 Oct 26th 1:21 am
St
Better way to perform a Broken Symmetry calculation
Started By : LonelySpooky
0 522 Oct 25th 1:29 pm
LonelySpooky
NOSCF
Started By : Extremis
0 756 Oct 20th 2:04 pm
Extremis
QMMM without MM - ab initio MD
Started By : Mdsimulation
1 590 Oct 20th 12:49 pm
Sean
Gradient units
Started By : Mdsimulation
0 540 Oct 20th 10:13 am
Mdsimulation
Problem in MP4 "TCE" energy calculation
Started By : Sujala
0 527 Oct 19th 2:20 pm
Sujala
DFT calculation issues.
Started By : Mike792
1 614 Oct 16th 2:59 pm
Sean
How to view the optimized geometry from Nwchem geometry optimization?
Started By : DL Lee
2 739 Oct 15th 5:17 pm
DL Lee
Density of states calculations
Started By : Aniruddha.dive
0 475 Oct 14th 12:19 pm
Aniruddha.dive
Changing basis set for ESP module
Started By : Fishstik785
3 801 Oct 6th 2:18 pm
Edoapra
prepare error
Started By : Bme
0 488 Oct 6th 2:47 am
Bme
Different basis sets on same atom types using ECPs?
Started By : Barrymoo
1 463 Oct 5th 10:04 am
Edoapra
Plane wave calculation
Started By : Rahulsng
0 571 Sep 29th 7:05 pm
Rahulsng
Geometry Optimization for radicals
Started By : Aniruddha
3 926 Sep 29th 4:32 pm
Rahulsng
For more than 300 electron: fixing electrons in MO
Started By : Nwchemy
2 914 Sep 23rd 9:31 am
Vladimir
Optical rotation calculated by TDDFT responding to a external field
Started By : Kyle
0 613 Sep 17th 8:25 am
Kyle
SCF convergence issue
Started By : Con12
8 929 Sep 14th 9:44 am
Edoapra
CDFT failed to optimize multipliers...
Started By : Michael
5 1552 Sep 14th 6:19 am
Michael

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