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Displaying 25 results for: Xiongyan21 Topics
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What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
0 18 Dec 7th 7:52 pm
Xiongyan21
NWChem functionality
NWCHEM6.8 Is Successfully Built on Ubuntu Linux 18.04
Started By : Xiongyan21
0 223 Aug 23rd 2:20 am
Xiongyan21
Compiling NWChem
Which input making software can create internals?
Started By : Xiongyan21
0 128 Aug 21st 7:52 pm
Xiongyan21
General Topics
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
10 757 Apr 20th 2:12 am
Xiongyan21
Running NWChem
NWCHEM6.8 Prints Different Excitation Energy Orders On Ubuntu17.10.2 With Openmpi
Started By : Xiongyan21
0 192 Apr 6th 8:05 pm
Xiongyan21
Running NWChem
Compilation of NWCHEM6.8 Fails on Ubuntu17.10.2 with MPICH 3.3a2
Started By : Xiongyan21
1 367 Apr 6th 6:23 pm
Xiongyan21
Compiling NWChem
Ubuntu Root Password Blocks Running NWChem6.8
Started By : Xiongyan21
1 418 Jan 14th 1:00 am
Xiongyan21
Compiling NWChem
nwxc_input is not in this build of NWChem
Started By : Xiongyan21
1 271 Jan 11th 10:53 pm
Xiongyan21
Running NWChem
An attempt to run as root problem encounted by NWCHEM on Ubuntu17.10
Started By : Xiongyan21
1 450 Jan 11th 5:34 am
Xiongyan21
Compiling NWChem
NWCHEM6.8 Has Been Successfully Built on macOS High Sierra with MPICH2 3.2.1
Started By : Xiongyan21
0 360 Jan 8th 7:33 pm
Xiongyan21
Compiling NWChem
Compilation of NWCHEM6.8 Failed on macOS High Sierra with Openmpi 3.0.0_1
Started By : Xiongyan21
0 460 Jan 7th 7:06 pm
Xiongyan21
Compiling NWChem
Second Official Candidate Release of NWCHEM6.8 cannot be compiled on Ubuntu17.10
Started By : Xiongyan21
8 927 Dec 6th 5:15 am
Xiongyan21
Compiling NWChem
Official Candidate Release of NWCHEM6.8 cannot be compiled on MAC
Started By : Xiongyan21
12 1024 Nov 21st 8:47 pm
Xiongyan21
Compiling NWChem
When will new version of NWCHEM be released?
Started By : Xiongyan21
1 710 Jul 14th 6:13 pm
Xiongyan21
General Topics
What do these two mean in an active-space CR-EOMCCSD(T) calculation input?
Started By : Xiongyan21
0 491 Jul 9th 2:18 am
Xiongyan21
Running NWChem
NWCHEM Cannot Run On the Environment Although It Is Built
Started By : Xiongyan21
10 1558 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
0 813 Feb 2nd 3:06 am
Xiongyan21
Compiling NWChem
QA test dft_he2+ fails on macOS Sierra 10.12.2
Started By : Xiongyan21
1 698 Feb 2nd 3:04 am
Xiongyan21
Running NWChem
CCSDTLR Not Compiled Error in Example ccsdt_polar_small.nw1 2
Started By : Xiongyan21
28 11135 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 1043 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 8150 Nov 22nd 7:18 am
Mohammad hasan
Running NWChem
Denominator is very low in MRCC
Started By : Xiongyan21
1 1072 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 1174 Oct 29th 10:13 pm
Xiongyan21
Compiling NWChem
Tddft_mxvec20.patch cannot be applied
Started By : Xiongyan21
2 936 Oct 23rd 6:12 pm
Xiongyan21
Running NWChem
LU failed in BW-MRCC for 4 roots and 4 references
Started By : Xiongyan21
2 957 Oct 23rd 5:54 am
Xiongyan21
Running NWChem
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