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Displaying 25 results for: Xiongyan21 Posts
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Second Official Candidate Release of NWCHEM6.8 cannot be compiled on Ubuntu17.10
Started By : Xiongyan21
8 85 Dec 6th 5:15 am
Xiongyan21
Compiling NWChem
Third release candidate for NWChem 6.8 available
Started By : Edoapra
7 340 Dec 3rd 3:06 pm
Edoapra
General Topics
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
4 88 Nov 27th 6:16 pm
Xiongyan21
Running NWChem
Official Candidate Release of NWCHEM6.8 cannot be compiled on MAC
Started By : Xiongyan21
12 195 Nov 21st 8:47 pm
Xiongyan21
Compiling NWChem
CCSD(T) - error for scandium (quartet) energy calculation
Started By : Nothez
9 120 Nov 21st 6:32 am
Xiongyan21
Running NWChem
Convergence problems with Au cluster1 2
Started By : Alessandro.chiesa
17 2115 Sep 9th 7:06 pm
Xiongyan21
Running NWChem
Tips for black box scf convergence
Started By : Jhs5rjs
3 1059 May 21st 7:56 am
Xiongyan21
Running NWChem
CCSD(T) calculation with fraction occupation numbers
Started By : Jkr
3 499 Feb 11th 8:50 pm
Xiongyan21
Running NWChem
Cannot get RODFT calculations to run.
Started By : Ashaw
3 323 Feb 11th 6:31 am
Xiongyan21
Running NWChem
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 4704 Feb 2nd 7:59 am
Xiongyan21
NWChem functionality
NWCHEM Cannot Run On the Environment Although It Is Built
Started By : Xiongyan21
10 758 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
0 474 Feb 2nd 3:06 am
Xiongyan21
Compiling NWChem
QA test dft_he2+ fails on macOS Sierra 10.12.2
Started By : Xiongyan21
1 353 Feb 2nd 3:04 am
Xiongyan21
Running NWChem
CCSDTLR Not Compiled Error in Example ccsdt_polar_small.nw1 2
Started By : Xiongyan21
28 8441 Sep 21st 2:36 pm
Jhammond
Compiling NWChem
CCSD gradients
Started By : Mbanck
7 812 May 29th 1:35 pm
Mbanck
NWChem functionality
CCSD geometry optimization on the BSSE corrected surface!
Started By : Chemje
7 660 Apr 1st 8:17 am
Chemje
Running NWChem
6.6 cosmo segmentation violation
Started By : Ivo
6 848 Feb 22nd 8:12 am
Ivo
Running NWChem
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2174 Jan 28th 1:50 pm
Edoapra
Feedback
Convergence problem with tiny molecule
Started By : Acorreya
5 1271 Dec 12th 12:29 am
Xiongyan21
Running NWChem
Apparent bug in MP3 portion of MP4 calculation1 2
Started By : Mernst
17 3090 Dec 5th 7:28 pm
Xiongyan21
Running NWChem
Is extraction of dipole moments from real-time TDDFT a Python command?1 2
Started By : Xiongyan21
30 5597 Nov 22nd 7:18 am
Mohammad hasan
Running NWChem
Denominator is very low in MRCC
Started By : Xiongyan21
1 626 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
1 838 Oct 29th 10:13 pm
Xiongyan21
Compiling NWChem
Tddft_mxvec20.patch cannot be applied
Started By : Xiongyan21
2 572 Oct 23rd 6:12 pm
Xiongyan21
Running NWChem
LU failed in BW-MRCC for 4 roots and 4 references
Started By : Xiongyan21
2 661 Oct 23rd 5:54 am
Xiongyan21
Running NWChem
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