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Displaying 25 results for: Xiongyan21 Topics
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Can optical rotation calculation with dft use aug-cc-pvdz
Started By : Xiongyan21
1 60 Sep 5th 4:32 pm
Xiongyan21
Running NWChem
Can NWCHEM search MECP like GAMESS
Started By : Xiongyan21
2 185 Aug 15th 3:50 am
Xiongyan21
Running NWChem
When will the official new version of NWCHEM be released
Started By : Xiongyan21
4 292 May 17th 9:17 pm
Xiongyan21
General Topics
Which input making software can create internals?
Started By : Xiongyan21
1 476 May 6th 11:33 pm
Xiongyan21
General Topics
QMD to simulate time-resolved IR
Started By : Xiongyan21
4 281 Apr 15th 9:41 pm
Xiongyan21
Running NWChem
Is it the print level that causes different outputs of qmd_tddft and qmd_tddft_h2o_svr
Started By : Xiongyan21
2 323 Apr 1st 6:46 am
Xiongyan21
NWChem functionality
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
11 1279 Mar 10th 8:57 am
Xiongyan21
Running NWChem
Can this vibrational analysis be accepted as for a geometry optimization stationary point?
Started By : Xiongyan21
3 304 Mar 4th 9:18 pm
Xiongyan21
Running NWChem
Can EA(IP)-EOM-CCSDT(CCSDTQ) methods be exported in NWCHEM?
Started By : Xiongyan21
0 277 Feb 21st 7:56 pm
Xiongyan21
Compiling NWChem
NWCHEM6.8 can run on macOS Mojave 10.14.3
Started By : Xiongyan21
0 294 Feb 14th 4:58 am
Xiongyan21
Compiling NWChem
What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
4 415 Feb 8th 10:19 pm
Xiongyan21
NWChem functionality
CCSDT calculation of F2 at twice equilibrium distance cannot converge
Started By : Xiongyan21
4 313 Jan 18th 8:53 am
Xiongyan21
Running NWChem
How to generate an output file during a parallel run on MAC OS X
Started By : Xiongyan21
3 1235 Jan 14th 1:47 am
Dkumar.rav
Running NWChem
Which keyword let qmmm_freq.nw restart?
Started By : Xiongyan21
2 229 Jan 8th 11:14 am
Edoapra
Running NWChem
Does NWCHEM need an additional MKL
Started By : Xiongyan21
2 292 Jan 5th 4:41 pm
Xiongyan21
Compiling NWChem
NWCHEM6.8 Is Successfully Built on Ubuntu Linux 18.04
Started By : Xiongyan21
0 727 Aug 23rd 3:20 am
Xiongyan21
Compiling NWChem
NWCHEM6.8 Prints Different Excitation Energy Orders On Ubuntu17.10.2 With Openmpi
Started By : Xiongyan21
0 384 Apr 6th 9:05 pm
Xiongyan21
Running NWChem
Compilation of NWCHEM6.8 Fails on Ubuntu17.10.2 with MPICH 3.3a2
Started By : Xiongyan21
1 689 Apr 6th 7:23 pm
Xiongyan21
Compiling NWChem
Ubuntu Root Password Blocks Running NWChem6.8
Started By : Xiongyan21
1 726 Jan 14th 2:00 am
Xiongyan21
Compiling NWChem
nwxc_input is not in this build of NWChem
Started By : Xiongyan21
1 559 Jan 11th 11:53 pm
Xiongyan21
Running NWChem
An attempt to run as root problem encounted by NWCHEM on Ubuntu17.10
Started By : Xiongyan21
1 877 Jan 11th 6:34 am
Xiongyan21
Compiling NWChem
NWCHEM6.8 Has Been Successfully Built on macOS High Sierra with MPICH2 3.2.1
Started By : Xiongyan21
0 666 Jan 8th 8:33 pm
Xiongyan21
Compiling NWChem
Compilation of NWCHEM6.8 Failed on macOS High Sierra with Openmpi 3.0.0_1
Started By : Xiongyan21
0 769 Jan 7th 8:06 pm
Xiongyan21
Compiling NWChem
Second Official Candidate Release of NWCHEM6.8 cannot be compiled on Ubuntu17.10
Started By : Xiongyan21
8 1553 Dec 6th 6:15 am
Xiongyan21
Compiling NWChem
Official Candidate Release of NWCHEM6.8 cannot be compiled on MAC
Started By : Xiongyan21
12 1574 Nov 21st 9:47 pm
Xiongyan21
Compiling NWChem
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