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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1363 Dec 14th 2:51 pm
Edoapra

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TD-DFT
Started By : Chandra
0 329 Jul 26th 7:20 am
Chandra
Convergence issue - geometry optimisation of excited state
Started By : Gow17
0 304 Jul 21st 7:08 am
Gow17
What do these two mean in an active-space CR-EOMCCSD(T) calculation input?
Started By : Xiongyan21
0 422 Jul 9th 3:18 am
Xiongyan21
Failure to converge DFT geometry opt after ~40 steps
Started By : Zww9
1 508 Jul 7th 4:10 am
Sean
Multi-node DFT convergence problem
Started By : Frank90
6 749 Jun 28th 2:57 am
Frank90
How to improve the speed of dft optimization of Cu in ecp model
Started By : Liuwanqi
4 560 Jun 23rd 2:25 am
Liuwanqi
Curious about specifying amount of memory for MPI.
Started By : Rangsiman
1 335 Jun 20th 4:34 am
Sean
NaN energies in PSPW optimization
Started By : Kianooshk
0 408 Jun 15th 8:08 am
Kianooshk
Ability to control number and orientation of unpaired spins on individual atoms?
Started By : Benderwm
4 371 Jun 12th 1:12 pm
Benderwm
Frequencies Issue "no mirroring in shellfockbld"
Started By : MMassen
0 390 Jun 9th 1:53 am
MMassen
Warning: Lagrange Multiplier tolerance too high???
Started By : Kwaldner
0 446 Jun 3rd 7:44 pm
Kwaldner
Output of ECP matrix elements
Started By : Bob79
0 290 Jun 2nd 2:36 am
Bob79
another qmd problem
Started By : Miblyf
1 370 Jun 1st 4:44 am
Miblyf
A error about convergence criteria in ecp calculation
Started By : Liuwanqi
2 582 May 31st 7:21 pm
Liuwanqi
qmd problem
Started By : Miblyf
2 338 May 30th 5:39 pm
Miblyf
uniform background charge in plane-wave calculations?
Started By : Kwaldner
0 340 May 30th 10:03 am
Kwaldner
how to calculate reaction rates?
Started By : Miblyf
0 359 May 30th 1:56 am
Miblyf
Constraints on an atom for optimization calculations
Started By : Chirag
6 665 May 29th 9:05 am
Chirag
Analysis runs but after a while "Pneb_w_diag: ZHEEV failed" error
Started By : Kianooshk
0 334 May 25th 11:09 am
Kianooshk
Tips for black box scf convergence
Started By : Jhs5rjs
3 2164 May 21st 8:56 am
Xiongyan21
Problem with CCSD on multiple nodes
Started By : Jpg
0 460 May 11th 4:38 pm
Jpg
bgj_get_scf_dens: could not read mo vectors
Started By : Alvert92
0 369 Apr 21st 7:48 am
Alvert92
Spin of excited states from TDDFT
Started By : Alvert92
3 580 Apr 21st 5:13 am
Sean
DFT with Cuda
Started By : Faklerus
1 749 Apr 20th 11:04 am
Edoapra
what is nwchem's tolerance of single node failure in a cluster?
Started By : Gutow
2 318 Apr 18th 6:13 am
Gutow

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