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Displaying 25 results for: Xiongyan21 Posts
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Hyperpolarizability of HF
Started By : Xiongyan21
7 97 Apr 5th 9:02 pm
Xiongyan21
Running NWChem
Compilation of NWCHEM7.0.0 is successful on Ubuntu18.04
Started By : Xiongyan21
7 76 Mar 29th 3:21 am
Xiongyan21
Compiling NWChem
Geometry convergance problems for organometallic compound
Started By : StarkEffect
9 984 Mar 13th 3:15 am
Xiongyan21
NWChem functionality
No rule to make NWCHEM target
Started By : Xiongyan21
2 267 Jan 29th 3:27 am
Xiongyan21
Compiling NWChem
dft_CPHF2_read: failed to open./qmd_props.aoresp_fiao_f1
Started By : Xiongyan21
1 134 Jan 4th 8:35 pm
Xiongyan21
Running NWChem
QMD to simulate time-resolved IR
Started By : Xiongyan21
5 563 Jan 2nd 9:38 pm
Xiongyan21
Running NWChem
Has NWCHEM implemented analytical gradient in UHF TDDFT?
Started By : Xiongyan21
1 267 Oct 29th 5:47 pm
Xiongyan21
General Topics
Can optical rotation calculation with dft use aug-cc-pvdz
Started By : Xiongyan21
1 282 Sep 5th 4:32 pm
Xiongyan21
Running NWChem
Is it possible to run CPMD in the NPT ensemble?
Started By : Florianj
1 829 Sep 5th 2:18 am
Xiongyan21
NWChem functionality
Can NWCHEM search MECP like GAMESS
Started By : Xiongyan21
2 311 Aug 15th 3:50 am
Xiongyan21
Running NWChem
How to get the electronic coupling between two triplet state structures (energy transfer)
Started By : Jtrkiller2018
2 869 Aug 5th 10:04 pm
Xiongyan21
General Topics
Optimization of H2O
Started By : Hong420
2 327 Jul 23rd 6:16 pm
Hong420
Running NWChem
SCF energy of the NWChem sample (H2O)
Started By : Hong420
15 661 Jul 10th 6:31 pm
Hong420
Running NWChem
Estimating influence of spin-orbit effects on reaction energy?
Started By : Frizingtemp
1 388 Jul 5th 9:16 pm
Xiongyan21
General Topics
Calculating oscillator strengths
Started By : Jmk12
2 394 Jul 3rd 10:48 am
Jmk12
Running NWChem
Different CCSD correlation energies between TCE and legacy CCSD code
Started By : Chiensh
2 330 May 29th 8:10 pm
Xiongyan21
Running NWChem
When will the official new version of NWCHEM be released
Started By : Xiongyan21
4 531 May 17th 9:17 pm
Xiongyan21
General Topics
Which input making software can create internals?
Started By : Xiongyan21
1 696 May 6th 11:33 pm
Xiongyan21
General Topics
Possible to restart CCSD or CCSDT TCE calculations?
Started By : Ultra
3 424 Apr 3rd 5:48 pm
Xiongyan21
Running NWChem
Is it the print level that causes different outputs of qmd_tddft and qmd_tddft_h2o_svr
Started By : Xiongyan21
2 534 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 1590 Mar 10th 8:57 am
Xiongyan21
Running NWChem
Can this vibrational analysis be accepted as for a geometry optimization stationary point?
Started By : Xiongyan21
3 647 Mar 4th 9:18 pm
Xiongyan21
Running NWChem
TCE gives different energies compared to non-TCE CC calculations
Started By : Stephenyuwono
1 368 Feb 24th 2:36 am
Xiongyan21
Running NWChem
What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
4 652 Feb 8th 10:19 pm
Xiongyan21
NWChem functionality
An error with CCSD(T)/CCPVQZ Single point energy through TCE
Started By : Aja134
1 473 Feb 6th 1:58 am
Xiongyan21
Running NWChem
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