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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 175 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
Multi-node DFT convergence problem
Started By : Frank90
6 327 Jun 28th 1:57 am
Frank90
How to improve the speed of dft optimization of Cu in ecp model
Started By : Liuwanqi
4 256 Jun 23rd 1:25 am
Liuwanqi
Curious about specifying amount of memory for MPI.
Started By : Rangsiman
1 197 Jun 20th 3:34 am
Sean
NaN energies in PSPW optimization
Started By : Kianooshk
0 189 Jun 15th 7:08 am
Kianooshk
Ability to control number and orientation of unpaired spins on individual atoms?
Started By : Benderwm
4 185 Jun 12th 12:12 pm
Benderwm
Frequencies Issue "no mirroring in shellfockbld"
Started By : MMassen
0 191 Jun 9th 12:53 am
MMassen
Warning: Lagrange Multiplier tolerance too high???
Started By : Kwaldner
0 178 Jun 3rd 6:44 pm
Kwaldner
Output of ECP matrix elements
Started By : Bob79
0 151 Jun 2nd 1:36 am
Bob79
another qmd problem
Started By : Miblyf
1 198 Jun 1st 3:44 am
Miblyf
A error about convergence criteria in ecp calculation
Started By : Liuwanqi
2 307 May 31st 6:21 pm
Liuwanqi
qmd problem
Started By : Miblyf
2 200 May 30th 4:39 pm
Miblyf
uniform background charge in plane-wave calculations?
Started By : Kwaldner
0 192 May 30th 9:03 am
Kwaldner
how to calculate reaction rates?
Started By : Miblyf
0 190 May 30th 12:56 am
Miblyf
Constraints on an atom for optimization calculations
Started By : Chirag
6 291 May 29th 8:05 am
Chirag
Analysis runs but after a while "Pneb_w_diag: ZHEEV failed" error
Started By : Kianooshk
0 191 May 25th 10:09 am
Kianooshk
Tips for black box scf convergence
Started By : Jhs5rjs
3 1250 May 21st 7:56 am
Xiongyan21
Problem with CCSD on multiple nodes
Started By : Jpg
0 188 May 11th 3:38 pm
Jpg
bgj_get_scf_dens: could not read mo vectors
Started By : Alvert92
0 175 Apr 21st 6:48 am
Alvert92
Spin of excited states from TDDFT
Started By : Alvert92
3 244 Apr 21st 4:13 am
Sean
DFT with Cuda
Started By : Faklerus
1 324 Apr 20th 10:04 am
Edoapra
what is nwchem's tolerance of single node failure in a cluster?
Started By : Gutow
2 186 Apr 18th 5:13 am
Gutow
Task only to symmetrize geometry or to print numerical gradient geometries.
Started By : Vladimir
0 174 Apr 18th 12:22 am
Vladimir
Doublet (Mult 2) case of MP2
Started By : Kswkoren
2 272 Apr 13th 5:39 am
Kswkoren
TDDFT error
Started By : Marcel
2 244 Apr 13th 1:09 am
Marcel
Run dntmc failed with an error in Communication
Started By : Sophia Wu
1 206 Apr 12th 11:30 pm
Sophia Wu

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