Running NWChem

Announcement's	Replies	Views	Last Action
Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups	0	1715	Jun 18th 5:01 pm Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload	0	13620	Dec 14th 2:51 pm Edoapra

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Thread Title	Replies	Views	Last Action
Ability to control number and orientation of unpaired spins on individual atoms?	4	894	Jun 12th 1:12 pm Benderwm
Frequencies Issue "no mirroring in shellfockbld"	0	916	Jun 9th 1:53 am MMassen
Warning: Lagrange Multiplier tolerance too high???	0	983	Jun 3rd 7:44 pm Kwaldner
Output of ECP matrix elements	0	687	Jun 2nd 2:36 am Bob79
another qmd problem	1	873	Jun 1st 4:44 am Miblyf
A error about convergence criteria in ecp calculation	2	1243	May 31st 7:21 pm Liuwanqi
qmd problem	2	808	May 30th 5:39 pm Miblyf
uniform background charge in plane-wave calculations?	0	758	May 30th 10:03 am Kwaldner
how to calculate reaction rates?	0	716	May 30th 1:56 am Miblyf
Constraints on an atom for optimization calculations	6	1775	May 29th 9:05 am Chirag
Analysis runs but after a while "Pneb_w_diag: ZHEEV failed" error	0	753	May 25th 11:09 am Kianooshk
Tips for black box scf convergence	3	3527	May 21st 8:56 am Xiongyan21
Problem with CCSD on multiple nodes	0	1086	May 11th 4:38 pm Jpg
bgj_get_scf_dens: could not read mo vectors	0	788	Apr 21st 7:48 am Alvert92
Spin of excited states from TDDFT	3	1399	Apr 21st 5:13 am Sean
DFT with Cuda	1	1474	Apr 20th 11:04 am Edoapra
what is nwchem's tolerance of single node failure in a cluster?	2	719	Apr 18th 6:13 am Gutow
Task only to symmetrize geometry or to print numerical gradient geometries.	0	705	Apr 18th 1:22 am Vladimir
Doublet (Mult 2) case of MP2	2	1171	Apr 13th 6:39 am Kswkoren
TDDFT error	2	1154	Apr 13th 2:09 am Marcel
Run dntmc failed with an error in Communication	1	889	Apr 13th 12:30 am Sophia Wu
SCF Performance for Different ARMCI_Network on Socket-based KNL Cluster	7	1950	Apr 7th 9:44 pm Chiensh
How to Set Size of Global Array?	4	1225	Mar 30th 8:50 pm Yliu
Tosylate ion using pw-dft with pbc	0	751	Mar 30th 7:10 am Apoorv94
Wrong geometry of ru complex with pbc using pw-dft	0	705	Mar 30th 7:05 am Apoorv94

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