Running NWChem

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Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1845 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1912 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5378 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
Errors when calculating the frequencies
Started By : Cjinf0614
3 39 Sep 21st 9:58 am
Edoapra
crystal optimize
Started By : Miblyf
0 19 Sep 18th 7:46 pm
Miblyf
Convergence problems with Au cluster1 2
Started By : Alessandro.chiesa
17 1522 Sep 9th 8:06 pm
Xiongyan21
TCE crashes when large number of virtuals is frozen
Started By : Jmargraf
2 33 Sep 9th 6:38 am
Jmargraf
bsse calculation problem:
Started By : Gumnaam
1 44 Sep 5th 6:10 pm
Edoapra
Calculation singlet biradical energy of large structure
Started By : Zww9
2 45 Aug 29th 10:30 am
Zww9
NWChem MPI-PR does not work with OpenMPI 2.1.1.
Started By : Chiensh
0 25 Aug 29th 12:56 am
Chiensh
An error related to the specified geometry in NWPW model
Started By : Liuwanqi
1 35 Aug 28th 4:40 am
Sean
NWChem (development version) on KNL+Infiniband
Started By : Chiensh
1 50 Aug 22nd 8:00 pm
Chiensh
"stack smashing detected" for direct CCSD (development version)
Started By : Chiensh
1 57 Aug 22nd 7:58 pm
Chiensh
NWChem not recognising converged = true
Started By : Jhs5rjs
0 40 Aug 14th 3:20 am
Jhs5rjs
ignore error if movecs file not read
Started By : Jhs5rjs
0 32 Aug 13th 1:54 am
Jhs5rjs
An error in XYZ_PATH calculaion for the String method
Started By : NWfmohri
0 28 Aug 11th 8:07 pm
NWfmohri
std input
Started By : P99
0 41 Aug 3rd 4:52 pm
P99
optimization in qmd problem
Started By : Miblyf
1 49 Jul 28th 6:31 am
Sean
TD-DFT
Started By : Chandra
0 45 Jul 26th 7:20 am
Chandra
Convergence issue - geometry optimisation of excited state
Started By : Gow17
0 49 Jul 21st 7:08 am
Gow17
What do these two mean in an active-space CR-EOMCCSD(T) calculation input?
Started By : Xiongyan21
0 86 Jul 9th 3:18 am
Xiongyan21
Failure to converge DFT geometry opt after ~40 steps
Started By : Zww9
1 72 Jul 7th 4:10 am
Sean
Multi-node DFT convergence problem
Started By : Frank90
6 147 Jun 28th 2:57 am
Frank90
How to improve the speed of dft optimization of Cu in ecp model
Started By : Liuwanqi
4 155 Jun 23rd 2:25 am
Liuwanqi
Curious about specifying amount of memory for MPI.
Started By : Rangsiman
1 115 Jun 20th 4:34 am
Sean
NaN energies in PSPW optimization
Started By : Kianooshk
0 96 Jun 15th 8:08 am
Kianooshk
Ability to control number and orientation of unpaired spins on individual atoms?
Started By : Benderwm
4 121 Jun 12th 1:12 pm
Benderwm
Frequencies Issue "no mirroring in shellfockbld"
Started By : MMassen
0 106 Jun 9th 1:53 am
MMassen

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