Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3178 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5276 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
how to calculate reaction rates?
Started By : Miblyf
0 559 May 30th 1:56 am
Miblyf
Constraints on an atom for optimization calculations
Started By : Chirag
6 1258 May 29th 9:05 am
Chirag
Analysis runs but after a while "Pneb_w_diag: ZHEEV failed" error
Started By : Kianooshk
0 590 May 25th 11:09 am
Kianooshk
Tips for black box scf convergence
Started By : Jhs5rjs
3 3006 May 21st 8:56 am
Xiongyan21
Problem with CCSD on multiple nodes
Started By : Jpg
0 865 May 11th 4:38 pm
Jpg
bgj_get_scf_dens: could not read mo vectors
Started By : Alvert92
0 609 Apr 21st 7:48 am
Alvert92
Spin of excited states from TDDFT
Started By : Alvert92
3 1021 Apr 21st 5:13 am
Sean
DFT with Cuda
Started By : Faklerus
1 1198 Apr 20th 11:04 am
Edoapra
what is nwchem's tolerance of single node failure in a cluster?
Started By : Gutow
2 552 Apr 18th 6:13 am
Gutow
Task only to symmetrize geometry or to print numerical gradient geometries.
Started By : Vladimir
0 547 Apr 18th 1:22 am
Vladimir
Doublet (Mult 2) case of MP2
Started By : Kswkoren
2 870 Apr 13th 6:39 am
Kswkoren
TDDFT error
Started By : Marcel
2 787 Apr 13th 2:09 am
Marcel
Run dntmc failed with an error in Communication
Started By : Sophia Wu
1 698 Apr 13th 12:30 am
Sophia Wu
SCF Performance for Different ARMCI_Network on Socket-based KNL Cluster
Started By : Chiensh
7 1493 Apr 7th 9:44 pm
Chiensh
How to Set Size of Global Array?
Started By : Yliu
4 864 Mar 30th 8:50 pm
Yliu
Tosylate ion using pw-dft with pbc
Started By : Apoorv94
0 562 Mar 30th 7:10 am
Apoorv94
Wrong geometry of ru complex with pbc using pw-dft
Started By : Apoorv94
0 525 Mar 30th 7:05 am
Apoorv94
When using DFT, an error occur while trying to read or write to disk space
Started By : Gougourun
11 1565 Mar 28th 6:49 pm
Gougourun
newbie Centos7 install
Started By : Mikemp
1 931 Mar 27th 3:11 pm
Edoapra
geometry optimization: questions on overwriting, Hessian and DFT convergence criteria
Started By : Deligkaris
0 843 Mar 21st 7:57 am
Deligkaris
Error reading mo vectors depending on number of CPUs
Started By : Alvert92
0 558 Mar 15th 11:13 am
Alvert92
Why TDDFT doesn't work even after running too long time
Started By : Jabed
6 963 Mar 14th 12:14 pm
Sean
dplot problem in real-time tddft
Started By : Eenjoyzoo
1 1250 Mar 12th 9:52 pm
Vinayak
How to restart single point energy calculations?
Started By : Sujala
0 800 Mar 7th 10:29 am
Sujala
Misterious NaN in PSPW calclation
Started By : Yesint
0 722 Feb 22nd 10:20 am
Yesint

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