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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1385 Dec 14th 2:51 pm
Edoapra

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Output of ECP matrix elements
Started By : Bob79
0 292 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
2 584 May 31st 7:21 pm
Liuwanqi
qmd problem
Started By : Miblyf
2 339 May 30th 5:39 pm
Miblyf
uniform background charge in plane-wave calculations?
Started By : Kwaldner
0 342 May 30th 10:03 am
Kwaldner
how to calculate reaction rates?
Started By : Miblyf
0 360 May 30th 1:56 am
Miblyf
Constraints on an atom for optimization calculations
Started By : Chirag
6 667 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 2184 May 21st 8:56 am
Xiongyan21
Problem with CCSD on multiple nodes
Started By : Jpg
0 466 May 11th 4:38 pm
Jpg
bgj_get_scf_dens: could not read mo vectors
Started By : Alvert92
0 372 Apr 21st 7:48 am
Alvert92
Spin of excited states from TDDFT
Started By : Alvert92
3 588 Apr 21st 5:13 am
Sean
DFT with Cuda
Started By : Faklerus
1 755 Apr 20th 11:04 am
Edoapra
what is nwchem's tolerance of single node failure in a cluster?
Started By : Gutow
2 322 Apr 18th 6:13 am
Gutow
Task only to symmetrize geometry or to print numerical gradient geometries.
Started By : Vladimir
0 354 Apr 18th 1:22 am
Vladimir
Doublet (Mult 2) case of MP2
Started By : Kswkoren
2 522 Apr 13th 6:39 am
Kswkoren
TDDFT error
Started By : Marcel
2 473 Apr 13th 2:09 am
Marcel
Run dntmc failed with an error in Communication
Started By : Sophia Wu
1 430 Apr 13th 12:30 am
Sophia Wu
SCF Performance for Different ARMCI_Network on Socket-based KNL Cluster
Started By : Chiensh
7 902 Apr 7th 9:44 pm
Chiensh
How to Set Size of Global Array?
Started By : Yliu
4 516 Mar 30th 8:50 pm
Yliu
Tosylate ion using pw-dft with pbc
Started By : Apoorv94
0 357 Mar 30th 7:10 am
Apoorv94
Wrong geometry of ru complex with pbc using pw-dft
Started By : Apoorv94
0 326 Mar 30th 7:05 am
Apoorv94
When using DFT, an error occur while trying to read or write to disk space
Started By : Gougourun
11 931 Mar 28th 6:49 pm
Gougourun
newbie Centos7 install
Started By : Mikemp
1 521 Mar 27th 3:11 pm
Edoapra
geometry optimization: questions on overwriting, Hessian and DFT convergence criteria
Started By : Deligkaris
0 560 Mar 21st 7:57 am
Deligkaris

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