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Displaying 16 results for: Xiongyan21 Posts
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small Ni cluster convergence
Started By : Holyriver6
9 1558 Oct 14th 7:01 pm
Xiongyan21
Running NWChem
Increasing number of iterations
Started By : Mike792
2 1881 Oct 12th 11:28 pm
Xiongyan21
Running NWChem
Nwchem6.5 Cannot be Compiled on MAC OS X10.9.5
Started By : Xiongyan21
9 4548 Sep 24th 2:36 am
Xiongyan21
Compiling NWChem
Is the following combination of env. variables required on MAC OS 10.10.3 When compiled with Python?
Started By : Xiongyan21
2 1683 May 9th 11:53 pm
Xiongyan21
Compiling NWChem
Floating Point Exception using shared file IO with TCE
Started By : Mernst
6 3053 May 2nd 1:35 am
Xiongyan21
Running NWChem
Cannot Increase GA Needed for Example ccsdt_polar_small
Started By : Xiongyan21
3 1369 Dec 10th 7:44 am
Jhammond
Running NWChem
EOMCCSDT Calculation Does Not Reach Convergence Criteria
Started By : Xiongyan21
1 1486 Dec 8th 6:10 pm
Xiongyan21
Running NWChem
2EORB in Mk-MRCCSD
Started By : Vladimir
2 1947 Dec 7th 6:46 am
Vladimir
NWChem functionality
NEB Gmax convergence question
Started By : Samw
6 1370 Dec 6th 11:55 pm
Samw
Running NWChem
Analytic 2nds not ready for these XC functionals error in TDDFT
Started By : Xiongyan21
3 1435 Nov 11th 8:29 pm
Xiongyan21
Running NWChem
Test tce_mrcc_bwcc_subgroups already can pass by redefinition of subgroupsize n
Started By : Xiongyan21
2 1173 Nov 10th 6:56 pm
Xiongyan21
Running NWChem
How to make quadratical ROHF converge in cr_eomccsd_t_xmem calculation?
Started By : Xiongyan21
2 1171 Nov 6th 6:34 pm
Xiongyan21
Running NWChem
How to make quadratical ROHF converge in cr_eomccsd_t_xmem calculation?
Started By : Xiongyan21
1 1413 Nov 6th 6:33 pm
Xiongyan21
Compiling NWChem
Are the patches already included in the source code or necessary to be installed?
Started By : Xiongyan21
2 1709 Oct 17th 6:36 pm
Xiongyan21
Compiling NWChem
Global Array Toolkit Compilation Errors on Mac OS X 10.9.5
Started By : Xiongyan21
3 1963 Oct 16th 7:57 am
Xiongyan21
Compiling NWChem
Instructions in the manual cannot set modules and define target
Started By : Xiongyan21
10 2951 Jul 9th 5:47 am
Xiongyan21
Compiling NWChem
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