Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1492 Dec 14th 2:51 pm
Edoapra

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Buy IELTS, TOEFL, PTE, ESOL, DEGREE, DIPLOMAS & all English Language Certificates
Started By : Joannaketura
0 2 Oct 20th 6:17 pm
Joannaketura
there must be at least two ranks per node
Started By : Jim
4 41 Oct 15th 12:44 pm
Edoapra
Memory usage from EOM-CCSD log
Started By : Cchang
2 66 Oct 3rd 10:28 am
Cchang
CREOMSD(T) with 1000 basis functions - recommendations
Started By : Mdsimulationgroup
1 48 Oct 2nd 8:28 pm
Xiongyan21
veiwing Molecular orbitals
Started By : Mccusker
0 36 Sep 28th 11:08 am
Mccusker
SODFT singlepoint fluctuations
Started By : Sp
1 50 Sep 18th 3:31 pm
Edoapra
restart RT-TDDFT
Started By : Mc47
1 85 Sep 13th 3:36 pm
Niri
Frequency Analysis Grid Density Problem
Started By : Sparks
9 127 Sep 13th 9:59 am
Edoapra
cam-b3lyp with Grimme DFT-D3
Started By : Mdsimulationgroup
1 102 Sep 4th 12:03 pm
Edoapra
Running Large Systems
Started By : Rsiegel
0 99 Aug 23rd 11:32 am
Rsiegel
DIIS turns off after iteration 300
Started By : GenomZ
6 91 Aug 23rd 2:59 am
GenomZ
*
Started By : Isabelleapo
3 129 Aug 21st 6:09 am
Isabelleapo
DFT optimized failed and Bad termination exit code 255
Started By : Sophia.sagala
4 115 Aug 20th 10:52 am
Jwkeller
run ccsdt error
Started By : Yangli12
6 227 Aug 7th 11:23 pm
Xiongyan21
fake imaginary frequencies?
Started By : Marcof
1 114 Aug 6th 11:48 pm
Marcof
using gdb with NWChem
Started By : BobOlsen
0 86 Aug 6th 12:55 pm
BobOlsen
NMR with relativistic effects
Started By : Diego paschoal
0 83 Aug 5th 4:54 pm
Diego paschoal
BSSE with ECP
Started By : Marcel
2 118 Aug 1st 7:16 am
Marcel
integration grid in Hessian/frequencies task
Started By : Marcof
1 103 Jul 30th 9:50 am
Edoapra
DPLOT in RT-TDDFT
Started By : Vinayak
4 600 Jul 30th 5:22 am
Sean
Current QA test validation results
Started By : Mjf
1 118 Jul 27th 10:02 am
Edoapra
driver_cart_pmat error for geometry optimization of large system
Started By : Ryan81
1 97 Jul 23rd 5:17 am
Sean
txs_error called
Started By : Ryan81
2 107 Jul 21st 7:06 am
Ryan81
ARMCI DASSERT fail
Started By : Pavn
2 168 Jul 18th 10:35 am
Pavn
How much memory does NWChem need?
Started By : Aja134
0 102 Jul 13th 9:11 am
Aja134

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