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Displaying 25 results for: Xiongyan21 Posts
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Dunning's aug-cc basis set convergence
Started By : Amalbavera
5 64 Jan 16th 3:24 pm
Amalbavera
Running NWChem
Ubuntu Root Password Blocks Running NWChem6.8
Started By : Xiongyan21
1 102 Jan 14th 1:00 am
Xiongyan21
Compiling NWChem
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
9 205 Jan 12th 8:10 am
Niri
Running NWChem
nwxc_input is not in this build of NWChem
Started By : Xiongyan21
1 43 Jan 11th 10:53 pm
Xiongyan21
Running NWChem
An attempt to run as root problem encounted by NWCHEM on Ubuntu17.10
Started By : Xiongyan21
1 89 Jan 11th 5:34 am
Xiongyan21
Compiling NWChem
Convergence problems with Au cluster1 2
Started By : Alessandro.chiesa
19 2689 Jan 8th 8:28 pm
Xiongyan21
Running NWChem
Second Official Candidate Release of NWCHEM6.8 cannot be compiled on Ubuntu17.10
Started By : Xiongyan21
8 239 Dec 6th 5:15 am
Xiongyan21
Compiling NWChem
Third release candidate for NWChem 6.8 available
Started By : Edoapra
7 663 Dec 3rd 3:06 pm
Edoapra
General Topics
Official Candidate Release of NWCHEM6.8 cannot be compiled on MAC
Started By : Xiongyan21
12 509 Nov 21st 8:47 pm
Xiongyan21
Compiling NWChem
CCSD(T) - error for scandium (quartet) energy calculation
Started By : Nothez
9 274 Nov 21st 6:32 am
Xiongyan21
Running NWChem
Tips for black box scf convergence
Started By : Jhs5rjs
3 1286 May 21st 7:56 am
Xiongyan21
Running NWChem
CCSD(T) calculation with fraction occupation numbers
Started By : Jkr
3 572 Feb 11th 8:50 pm
Xiongyan21
Running NWChem
Cannot get RODFT calculations to run.
Started By : Ashaw
3 375 Feb 11th 6:31 am
Xiongyan21
Running NWChem
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 5311 Feb 2nd 7:59 am
Xiongyan21
NWChem functionality
NWCHEM Cannot Run On the Environment Although It Is Built
Started By : Xiongyan21
10 907 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
0 547 Feb 2nd 3:06 am
Xiongyan21
Compiling NWChem
QA test dft_he2+ fails on macOS Sierra 10.12.2
Started By : Xiongyan21
1 416 Feb 2nd 3:04 am
Xiongyan21
Running NWChem
CCSDTLR Not Compiled Error in Example ccsdt_polar_small.nw1 2
Started By : Xiongyan21
28 8998 Sep 21st 2:36 pm
Jhammond
Compiling NWChem
CCSD gradients
Started By : Mbanck
7 903 May 29th 1:35 pm
Mbanck
NWChem functionality
CCSD geometry optimization on the BSSE corrected surface!
Started By : Chemje
7 738 Apr 1st 8:17 am
Chemje
Running NWChem
6.6 cosmo segmentation violation
Started By : Ivo
6 955 Feb 22nd 8:12 am
Ivo
Running NWChem
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2320 Jan 28th 1:50 pm
Edoapra
Feedback
Convergence problem with tiny molecule
Started By : Acorreya
5 1357 Dec 12th 12:29 am
Xiongyan21
Running NWChem
Apparent bug in MP3 portion of MP4 calculation1 2
Started By : Mernst
17 3513 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 6034 Nov 22nd 7:18 am
Mohammad hasan
Running NWChem
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