Running NWChem

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1377 Dec 14th 2:51 pm
Edoapra

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n stigande handsken som beskrivs som sp
Started By : Labi1995
0 12 Sep 20th 11:25 pm
Labi1995
Memory usage from EOM-CCSD log
Started By : Cchang
0 17 Sep 20th 10:06 am
Cchang
SODFT singlepoint fluctuations
Started By : Sp
1 15 Sep 18th 3:31 pm
Edoapra
restart RT-TDDFT
Started By : Mc47
1 44 Sep 13th 3:36 pm
Niri
Frequency Analysis Grid Density Problem
Started By : Sparks
9 93 Sep 13th 9:59 am
Edoapra
cam-b3lyp with Grimme DFT-D3
Started By : Mdsimulationgroup
1 63 Sep 4th 12:03 pm
Edoapra
Running Large Systems
Started By : Rsiegel
0 70 Aug 23rd 11:32 am
Rsiegel
DIIS turns off after iteration 300
Started By : GenomZ
6 66 Aug 23rd 2:59 am
GenomZ
*
Started By : Isabelleapo
3 100 Aug 21st 6:09 am
Isabelleapo
DFT optimized failed and Bad termination exit code 255
Started By : Sophia.sagala
4 89 Aug 20th 10:52 am
Jwkeller
run ccsdt error
Started By : Yangli12
6 203 Aug 7th 11:23 pm
Xiongyan21
fake imaginary frequencies?
Started By : Marcof
1 91 Aug 6th 11:48 pm
Marcof
using gdb with NWChem
Started By : BobOlsen
0 66 Aug 6th 12:55 pm
BobOlsen
NMR with relativistic effects
Started By : Diego paschoal
0 67 Aug 5th 4:54 pm
Diego paschoal
BSSE with ECP
Started By : Marcel
2 93 Aug 1st 7:16 am
Marcel
integration grid in Hessian/frequencies task
Started By : Marcof
1 82 Jul 30th 9:50 am
Edoapra
DPLOT in RT-TDDFT
Started By : Vinayak
4 555 Jul 30th 5:22 am
Sean
Current QA test validation results
Started By : Mjf
1 89 Jul 27th 10:02 am
Edoapra
driver_cart_pmat error for geometry optimization of large system
Started By : Ryan81
1 76 Jul 23rd 5:17 am
Sean
txs_error called
Started By : Ryan81
2 85 Jul 21st 7:06 am
Ryan81
ARMCI DASSERT fail
Started By : Pavn
2 134 Jul 18th 10:35 am
Pavn
How much memory does NWChem need?
Started By : Aja134
0 83 Jul 13th 9:11 am
Aja134
Geometry keyword
Started By : Prsv12
0 73 Jul 12th 11:56 am
Prsv12
Erratic behaviour with multi-node runs
Started By : Orestis
0 68 Jul 12th 8:35 am
Orestis
nwchem runtime difference - single node vs multi-node
Started By : Mukul92
1 116 Jul 11th 6:58 am
Mukul92

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