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Displaying 25 results for: Xiongyan21 Topics
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Has NWCHEM implemented analytical gradient in UHF TDDFT?
Started By : Xiongyan21
1 68 Oct 31st 10:34 pm
Xiongyan21
General Topics
QA test neb-fch3cland neb-isobutene can converge
Started By : Xiongyan21
0 84 Oct 18th 7:55 pm
Xiongyan21
Running NWChem
Can optical rotation calculation with dft use aug-cc-pvdz
Started By : Xiongyan21
1 140 Sep 5th 3:32 pm
Xiongyan21
Running NWChem
Can NWCHEM search MECP like GAMESS
Started By : Xiongyan21
2 221 Aug 15th 2:50 am
Xiongyan21
Running NWChem
When will the official new version of NWCHEM be released
Started By : Xiongyan21
4 382 May 17th 8:17 pm
Xiongyan21
General Topics
Which input making software can create internals?
Started By : Xiongyan21
1 543 May 6th 10:33 pm
Xiongyan21
General Topics
QMD to simulate time-resolved IR
Started By : Xiongyan21
4 339 Apr 15th 8:41 pm
Xiongyan21
Running NWChem
Is it the print level that causes different outputs of qmd_tddft and qmd_tddft_h2o_svr
Started By : Xiongyan21
2 389 Apr 1st 5:46 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 1366 Mar 10th 7:57 am
Xiongyan21
Running NWChem
Can this vibrational analysis be accepted as for a geometry optimization stationary point?
Started By : Xiongyan21
3 382 Mar 4th 8:18 pm
Xiongyan21
Running NWChem
Can EA(IP)-EOM-CCSDT(CCSDTQ) methods be exported in NWCHEM?
Started By : Xiongyan21
0 360 Feb 21st 6:56 pm
Xiongyan21
Compiling NWChem
NWCHEM6.8 can run on macOS Mojave 10.14.3
Started By : Xiongyan21
0 361 Feb 14th 3:58 am
Xiongyan21
Compiling NWChem
What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
4 475 Feb 8th 9:19 pm
Xiongyan21
NWChem functionality
CCSDT calculation of F2 at twice equilibrium distance cannot converge
Started By : Xiongyan21
4 383 Jan 18th 7:53 am
Xiongyan21
Running NWChem
How to generate an output file during a parallel run on MAC OS X
Started By : Xiongyan21
3 1977 Jan 14th 12:47 am
Dkumar.rav
Running NWChem
Which keyword let qmmm_freq.nw restart?
Started By : Xiongyan21
2 282 Jan 8th 10:14 am
Edoapra
Running NWChem
Does NWCHEM need an additional MKL
Started By : Xiongyan21
2 357 Jan 5th 3:41 pm
Xiongyan21
Compiling NWChem
NWCHEM6.8 Is Successfully Built on Ubuntu Linux 18.04
Started By : Xiongyan21
0 797 Aug 23rd 2:20 am
Xiongyan21
Compiling NWChem
NWCHEM6.8 Prints Different Excitation Energy Orders On Ubuntu17.10.2 With Openmpi
Started By : Xiongyan21
0 415 Apr 6th 8:05 pm
Xiongyan21
Running NWChem
Compilation of NWCHEM6.8 Fails on Ubuntu17.10.2 with MPICH 3.3a2
Started By : Xiongyan21
1 747 Apr 6th 6:23 pm
Xiongyan21
Compiling NWChem
Ubuntu Root Password Blocks Running NWChem6.8
Started By : Xiongyan21
1 783 Jan 14th 1:00 am
Xiongyan21
Compiling NWChem
nwxc_input is not in this build of NWChem
Started By : Xiongyan21
1 614 Jan 11th 10:53 pm
Xiongyan21
Running NWChem
An attempt to run as root problem encounted by NWCHEM on Ubuntu17.10
Started By : Xiongyan21
1 993 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
0 723 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
0 832 Jan 7th 7:06 pm
Xiongyan21
Compiling NWChem
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