Running NWChem

Announcement's	Replies	Views	Last Action
Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups	0	1715	Jun 18th 5:01 pm Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload	0	13620	Dec 14th 2:51 pm Edoapra

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Thread Title	Replies	Views	Last Action
SCF convergence for post SCF calculations	1	2777	Nov 2nd 3:07 pm Bert
How to do an unrestrained dft calculation	1	2500	Oct 31st 9:55 am Guest -
Unresolved atom types in fragment	0	2784	Oct 21st 12:41 pm Guest -
Hang UP	0	1753	Oct 18th 5:05 am Jarowski
Optimizing internal coordinates	1	2250	Oct 11th 4:57 pm Bert
TCE error ival=4 problem	10	3633	Oct 10th 10:51 am Bert
fatal error in geom_calc_dihedral	1	1890	Oct 5th 1:34 pm Huub van Dam
basis set for Vanadium	1	2318	Oct 5th 12:52 pm Bert
6-311g(3d,3p)	0	2251	Sep 19th 4:50 am PhiJ
NWCHEM_BASIS_LIBRARY not defined in bin/nwdef.csh	4	7223	Sep 15th 9:01 pm Guest -
basis libraries in nwchem	1	2868	Sep 2nd 3:11 pm Bert
Convergence of LR-CCSD calculation	2	2225	Aug 23rd 11:24 am Vvgobre
NWPW Optimization Fail to Converge for a Tutorial Job	3	3588	Aug 19th 4:56 pm Guest -
ARMCI issues while running	3	3018	Aug 19th 3:21 pm Bert
Problem of running NWchem6.0	1	2601	Aug 16th 4:55 pm C00jsh00
Difficulties using the esp module	2	2144	Aug 16th 9:39 am Guest -
ARMCI infiniband issues x86 intel	4	5298	Aug 9th 12:27 pm Ssk87
Breaking symmetry in DFT singlet state calculation	7	4790	Jul 26th 6:09 am Guest -
Input file for GaAs geometry optimization	10	5155	Jul 18th 2:28 pm Bert
NWChem over Gigabit Ethernet	3	3361	Jul 18th 2:08 pm Bert
CDFT Jobs Failing After Running for Several Days	1	3748	Jul 6th 5:19 pm Bert
Armci error 260 cond:0	12	8771	Jul 6th 3:24 pm Bert
Welcome..	2	2144	Jun 9th 3:46 pm Marco.stenta
Bad scalability for PW and CPMD calculation on a SGI machine & a benchmark input is needed	0	2487	Jun 5th 7:15 pm Chiensh
ga_get2eri - cannot allocate buf error	2	3645	May 17th 10:44 am Guest -

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