Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1611 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
CPHF Module - ikain not converged
Started By : Sparks
2 23 Nov 15th 2:36 am
Sparks
Numerical collapse in EOM-CCSD?
Started By : Cchang
0 8 Nov 14th 12:28 pm
Cchang
NWChem NMR calculation fails with "get_dia: nga_create failed g_h11 all " error message
Started By : Tatireddy
2 43 Nov 10th 8:55 pm
Xiongyan21
dft raman calculation
Started By : Zyzhang
4 34 Nov 8th 2:05 pm
Zyzhang
Segmentation fault in NWChem frequency calculation.
Started By : Zyzhang
9 67 Nov 6th 3:42 pm
Zyzhang
mpirun nwchem on Windows Subsystem for Linux?
Started By : Seebol
2 51 Oct 26th 10:02 am
Seebol
there must be at least two ranks per node
Started By : Jim
4 80 Oct 15th 11:44 am
Edoapra
Memory usage from EOM-CCSD log
Started By : Cchang
2 93 Oct 3rd 9:28 am
Cchang
CREOMSD(T) with 1000 basis functions - recommendations
Started By : Mdsimulationgroup
1 74 Oct 2nd 7:28 pm
Xiongyan21
veiwing Molecular orbitals
Started By : Mccusker
0 68 Sep 28th 10:08 am
Mccusker
SODFT singlepoint fluctuations
Started By : Sp
1 66 Sep 18th 2:31 pm
Edoapra
restart RT-TDDFT
Started By : Mc47
1 110 Sep 13th 2:36 pm
Niri
Frequency Analysis Grid Density Problem
Started By : Sparks
9 166 Sep 13th 8:59 am
Edoapra
cam-b3lyp with Grimme DFT-D3
Started By : Mdsimulationgroup
1 129 Sep 4th 11:03 am
Edoapra
Running Large Systems
Started By : Rsiegel
0 120 Aug 23rd 10:32 am
Rsiegel
DIIS turns off after iteration 300
Started By : GenomZ
6 123 Aug 23rd 1:59 am
GenomZ
*
Started By : Isabelleapo
3 158 Aug 21st 5:09 am
Isabelleapo
DFT optimized failed and Bad termination exit code 255
Started By : Sophia.sagala
4 156 Aug 20th 9:52 am
Jwkeller
run ccsdt error
Started By : Yangli12
6 257 Aug 7th 10:23 pm
Xiongyan21
fake imaginary frequencies?
Started By : Marcof
1 139 Aug 6th 10:48 pm
Marcof
using gdb with NWChem
Started By : BobOlsen
0 107 Aug 6th 11:55 am
BobOlsen
NMR with relativistic effects
Started By : Diego paschoal
0 107 Aug 5th 3:54 pm
Diego paschoal
BSSE with ECP
Started By : Marcel
2 145 Aug 1st 6:16 am
Marcel
integration grid in Hessian/frequencies task
Started By : Marcof
1 131 Jul 30th 8:50 am
Edoapra
DPLOT in RT-TDDFT
Started By : Vinayak
4 642 Jul 30th 4:22 am
Sean

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