Running NWChem


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12336 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Curious about specifying amount of memory for MPI.
 1 820 Jun 20th 4:34 am
Sean
NaN energies in PSPW optimization
 0 896 Jun 15th 8:08 am
Kianooshk
Ability to control number and orientation of unpaired spins on individual atoms?
 4 840 Jun 12th 1:12 pm
Benderwm
Frequencies Issue "no mirroring in shellfockbld"
 0 844 Jun 9th 1:53 am
MMassen
Warning: Lagrange Multiplier tolerance too high???
 0 891 Jun 3rd 7:44 pm
Kwaldner
Output of ECP matrix elements
 0 636 Jun 2nd 2:36 am
Bob79
another qmd problem
 1 804 Jun 1st 4:44 am
Miblyf
A error about convergence criteria in ecp calculation
 2 1173 May 31st 7:21 pm
Liuwanqi
qmd problem
 2 752 May 30th 5:39 pm
Miblyf
uniform background charge in plane-wave calculations?
 0 689 May 30th 10:03 am
Kwaldner
how to calculate reaction rates?
 0 662 May 30th 1:56 am
Miblyf
Constraints on an atom for optimization calculations
 6 1626 May 29th 9:05 am
Chirag
Analysis runs but after a while "Pneb_w_diag: ZHEEV failed" error
 0 704 May 25th 11:09 am
Kianooshk
Tips for black box scf convergence
 3 3365 May 21st 8:56 am
Xiongyan21
Problem with CCSD on multiple nodes
 0 1018 May 11th 4:38 pm
Jpg
bgj_get_scf_dens: could not read mo vectors
 0 728 Apr 21st 7:48 am
Alvert92
Spin of excited states from TDDFT
 3 1291 Apr 21st 5:13 am
Sean
DFT with Cuda
 1 1392 Apr 20th 11:04 am
Edoapra
what is nwchem's tolerance of single node failure in a cluster?
 2 672 Apr 18th 6:13 am
Gutow
Task only to symmetrize geometry or to print numerical gradient geometries.
 0 667 Apr 18th 1:22 am
Vladimir
Doublet (Mult 2) case of MP2
 2 1095 Apr 13th 6:39 am
Kswkoren
TDDFT error
 2 1046 Apr 13th 2:09 am
Marcel
Run dntmc failed with an error in Communication
 1 830 Apr 13th 12:30 am
Sophia Wu
SCF Performance for Different ARMCI_Network on Socket-based KNL Cluster
 7 1839 Apr 7th 9:44 pm
Chiensh
How to Set Size of Global Array?
 4 1120 Mar 30th 8:50 pm
Yliu

Forum >> NWChem's corner >> Running NWChem
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