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Displaying 25 results for: Xiongyan21 Topics
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Second Official Candidate Release of NWCHEM6.8 cannot be compiled on Ubuntu17.10
Started By : Xiongyan21
8 90 Dec 6th 5:15 am
Xiongyan21
Compiling NWChem
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
4 91 Nov 27th 6:16 pm
Xiongyan21
Running NWChem
Official Candidate Release of NWCHEM6.8 cannot be compiled on MAC
Started By : Xiongyan21
12 239 Nov 21st 8:47 pm
Xiongyan21
Compiling NWChem
When will new version of NWCHEM be released?
Started By : Xiongyan21
1 188 Nov 2nd 5:40 pm
Edoapra
General Topics
What do these two mean in an active-space CR-EOMCCSD(T) calculation input?
Started By : Xiongyan21
0 171 Jul 9th 2:18 am
Xiongyan21
Running NWChem
NWCHEM Cannot Run On the Environment Although It Is Built
Started By : Xiongyan21
10 764 Feb 2nd 6:18 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
0 478 Feb 2nd 3:06 am
Xiongyan21
Compiling NWChem
QA test dft_he2+ fails on macOS Sierra 10.12.2
Started By : Xiongyan21
1 354 Feb 2nd 3:04 am
Xiongyan21
Running NWChem
CCSDTLR Not Compiled Error in Example ccsdt_polar_small.nw1 2
Started By : Xiongyan21
28 8457 Sep 21st 2:36 pm
Jhammond
Compiling NWChem
MAC OS EI Capitan 10.11.4 with Xcode 7.3 Supports NWChem6.6
Started By : Xiongyan21
0 703 Mar 29th 2:25 am
Xiongyan21
Compiling NWChem
Is extraction of dipole moments from real-time TDDFT a Python command?1 2
Started By : Xiongyan21
30 5620 Nov 22nd 7:18 am
Mohammad hasan
Running NWChem
Denominator is very low in MRCC
Started By : Xiongyan21
1 627 Nov 13th 1:58 am
Xiongyan21
Running NWChem
NWChem 6.6 and 6.5 Can Be Compiled on MAC OS X EI Capitan 10.11
Started By : Xiongyan21
1 841 Oct 29th 10:13 pm
Xiongyan21
Compiling NWChem
Tddft_mxvec20.patch cannot be applied
Started By : Xiongyan21
2 577 Oct 23rd 6:12 pm
Xiongyan21
Running NWChem
LU failed in BW-MRCC for 4 roots and 4 references
Started By : Xiongyan21
2 664 Oct 23rd 5:54 am
Xiongyan21
Running NWChem
Nwchem6.5 Cannot be Compiled on MAC OS X10.9.5
Started By : Xiongyan21
9 3566 Sep 24th 2:36 am
Xiongyan21
Compiling NWChem
Is 256G PCIe based-SSD enough for most calculations?
Started By : Xiongyan21
0 682 Jul 24th 6:03 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 1191 May 9th 11:53 pm
Xiongyan21
Compiling NWChem
When compiled with Python is the following combination of env. variables required on MAC OS 10.10.3?
Started By : Xiongyan21
0 642 May 2nd 6:42 am
Xiongyan21
Compiling NWChem
Cannot Increase GA Needed for Example ccsdt_polar_small
Started By : Xiongyan21
3 1015 Dec 10th 7:44 am
Jhammond
Running NWChem
EOMCCSDT Calculation Does Not Reach Convergence Criteria
Started By : Xiongyan21
1 1101 Dec 8th 6:10 pm
Xiongyan21
Running NWChem
Is it impossible to calculate excited state energies by TDDFT with Minnesota functionals?
Started By : Xiongyan21
0 837 Nov 12th 6:48 am
Xiongyan21
Running NWChem
Analytic 2nds not ready for these XC functionals error in TDDFT
Started By : Xiongyan21
3 851 Nov 11th 8:29 pm
Xiongyan21
Running NWChem
Test tce_mrcc_bwcc_subgroups already can pass by redefinition of subgroupsize n
Started By : Xiongyan21
2 818 Nov 10th 6:56 pm
Xiongyan21
Running NWChem
Test tce_mrcc_mkcc , tce_mrcc_bwcc and tce_cuda passed
Started By : Xiongyan21
0 937 Nov 6th 6:56 pm
Xiongyan21
Running NWChem
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