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When will new version of NWCHEM be released?
Started By : Xiongyan21
0 99 Jul 14th 7:13 pm
Xiongyan21
General Topics
What do these two mean in an active-space CR-EOMCCSD(T) calculation input?
Started By : Xiongyan21
0 110 Jul 9th 3:18 am
Xiongyan21
Running NWChem
NWCHEM Cannot Run On the Environment Although It Is Built
Started By : Xiongyan21
10 663 Feb 2nd 7:18 am
Xiongyan21
Running NWChem
NWChem is successfully built on mac OS Sierra10.12.3 with GCC6.3.0 and mpich3.2_2.
Started By : Xiongyan21
0 426 Feb 2nd 4:06 am
Xiongyan21
Compiling NWChem
QA test dft_he2+ fails on macOS Sierra 10.12.2
Started By : Xiongyan21
1 323 Feb 2nd 4:04 am
Xiongyan21
Running NWChem
CCSDTLR Not Compiled Error in Example ccsdt_polar_small.nw1 2
Started By : Xiongyan21
28 7993 Sep 21st 3:36 pm
Jhammond
Compiling NWChem
MAC OS EI Capitan 10.11.4 with Xcode 7.3 Supports NWChem6.6
Started By : Xiongyan21
0 665 Mar 29th 3:25 am
Xiongyan21
Compiling NWChem
Is extraction of dipole moments from real-time TDDFT a Python command?1 2
Started By : Xiongyan21
30 5296 Nov 22nd 8:18 am
Mohammad hasan
Running NWChem
Denominator is very low in MRCC
Started By : Xiongyan21
1 572 Nov 13th 2:58 am
Xiongyan21
Running NWChem
NWChem 6.6 and 6.5 Can Be Compiled on MAC OS X EI Capitan 10.11
Started By : Xiongyan21
1 792 Oct 29th 11:13 pm
Xiongyan21
Compiling NWChem
Tddft_mxvec20.patch cannot be applied
Started By : Xiongyan21
2 521 Oct 23rd 7:12 pm
Xiongyan21
Running NWChem
LU failed in BW-MRCC for 4 roots and 4 references
Started By : Xiongyan21
2 610 Oct 23rd 6:54 am
Xiongyan21
Running NWChem
Nwchem6.5 Cannot be Compiled on MAC OS X10.9.5
Started By : Xiongyan21
9 3522 Sep 24th 3:36 am
Xiongyan21
Compiling NWChem
Is 256G PCIe based-SSD enough for most calculations?
Started By : Xiongyan21
0 632 Jul 24th 7:03 am
Xiongyan21
Running NWChem
Is the following combination of env. variables required on MAC OS 10.10.3 When compiled with Python?
Started By : Xiongyan21
2 1140 May 10th 12:53 am
Xiongyan21
Compiling NWChem
When compiled with Python is the following combination of env. variables required on MAC OS 10.10.3?
Started By : Xiongyan21
0 611 May 2nd 7:42 am
Xiongyan21
Compiling NWChem
Cannot Increase GA Needed for Example ccsdt_polar_small
Started By : Xiongyan21
3 995 Dec 10th 8:44 am
Jhammond
Running NWChem
EOMCCSDT Calculation Does Not Reach Convergence Criteria
Started By : Xiongyan21
1 1077 Dec 8th 7:10 pm
Xiongyan21
Running NWChem
Is it impossible to calculate excited state energies by TDDFT with Minnesota functionals?
Started By : Xiongyan21
0 817 Nov 12th 7:48 am
Xiongyan21
Running NWChem
Analytic 2nds not ready for these XC functionals error in TDDFT
Started By : Xiongyan21
3 824 Nov 11th 9:29 pm
Xiongyan21
Running NWChem
Test tce_mrcc_bwcc_subgroups already can pass by redefinition of subgroupsize n
Started By : Xiongyan21
2 793 Nov 10th 7:56 pm
Xiongyan21
Running NWChem
Test tce_mrcc_mkcc , tce_mrcc_bwcc and tce_cuda passed
Started By : Xiongyan21
0 899 Nov 6th 7:56 pm
Xiongyan21
Running NWChem
How to make quadratical ROHF converge in cr_eomccsd_t_xmem calculation?
Started By : Xiongyan21
2 765 Nov 6th 7:34 pm
Xiongyan21
Running NWChem
How to make quadratical ROHF converge in cr_eomccsd_t_xmem calculation?
Started By : Xiongyan21
1 1020 Nov 6th 7:33 pm
Xiongyan21
Compiling NWChem
How to generate an output file during a parallel run on MAC OS X
Started By : Xiongyan21
2 855 Oct 18th 7:08 pm
Xiongyan21
Running NWChem
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