Running NWChem

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bse.pnl.gov replaced by www.basissetexchange.org. Forum closed
Started By : Edoapra
0 274 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2756 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
TCE CCSD print "t2" output
Started By : Cchang
3 2201 Dec 10th 9:13 am
Jhammond
TCE - Problems with GA
Started By : CoolEsza
3 1999 Dec 10th 9:02 am
Jhammond
bas_tag_lib: tag does not refer to an atom
Started By : Neo
4 1668 Dec 10th 8:59 am
Neo
Does new version of NWCHEM provide T1 diagnostic for CC ?
Started By : Zfang
3 1592 Dec 10th 8:54 am
Jhammond
Cannot Increase GA Needed for Example ccsdt_polar_small
Started By : Xiongyan21
3 1243 Dec 10th 8:44 am
Jhammond
EOMCCSDT Calculation Does Not Reach Convergence Criteria
Started By : Xiongyan21
1 1367 Dec 8th 7:10 pm
Xiongyan21
NEB Gmax convergence question
Started By : Samw
0 1006 Dec 7th 12:55 am
Samw
NWChem 6.5 Job crashes
Started By : Samw
5 2057 Dec 7th 12:45 am
Samw
Error Running CPHF Module
Started By : Hde
14 2679 Dec 3rd 4:36 pm
Edoapra
Multiple Jobs in One File
Started By : Brose
4 1666 Dec 3rd 12:35 am
Brose
multiplicity problem in open-shell dft
Started By : Neo
5 3614 Dec 2nd 6:51 am
Neo
Problem on running NWPW module
Started By : Zhangbh
0 1006 Nov 30th 7:32 pm
Zhangbh
current right signature 0 != proper right signature
Started By : Vladimir
3 2006 Nov 14th 11:10 pm
Vladimir
an error when running NWChem6.3
Started By : Liuwei
12 2339 Nov 13th 6:11 pm
Liuwei
Is it impossible to calculate excited state energies by TDDFT with Minnesota functionals?
Started By : Xiongyan21
0 1126 Nov 12th 7:48 am
Xiongyan21
Analytic 2nds not ready for these XC functionals error in TDDFT
Started By : Xiongyan21
3 1239 Nov 11th 9:29 pm
Xiongyan21
Test tce_mrcc_bwcc_subgroups already can pass by redefinition of subgroupsize n
Started By : Xiongyan21
2 1048 Nov 10th 7:56 pm
Xiongyan21
projecting small basis onto larger one
Started By : Gpw501
8 2737 Nov 7th 10:06 am
Edoapra
Test tce_mrcc_mkcc , tce_mrcc_bwcc and tce_cuda passed
Started By : Xiongyan21
0 1318 Nov 6th 7:56 pm
Xiongyan21
How to make quadratical ROHF converge in cr_eomccsd_t_xmem calculation?
Started By : Xiongyan21
2 1039 Nov 6th 7:34 pm
Xiongyan21
Wavefunction Stability Check
Started By : Yjiao03
0 1348 Nov 3rd 4:27 pm
Yjiao03
NWChem 6.5 print directive does not obey
Started By : Frank
0 890 Nov 3rd 8:53 am
Frank
Parameter
Started By : Fariba4
0 832 Oct 27th 10:52 pm
Fariba4
Question on resource management
Started By : Ivo
0 1479 Oct 27th 1:53 am
Ivo
cdetci_profprint=.true. (default)
Started By : Vladimir
0 1348 Oct 18th 8:40 am
Vladimir

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