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Solvent optimization using NoneqGrad
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1
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517
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March 23, 2023
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Using IQmol with Qchem server for education
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1
|
501
|
March 23, 2023
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DFT analytic frequency calculation with CPCM fails
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3
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830
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March 18, 2023
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G-CDS energies for O calculations using SMD
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3
|
748
|
March 18, 2023
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Fixed atom and PES
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1
|
544
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March 18, 2023
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Mecp point calculation
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0
|
455
|
March 16, 2023
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Locating transition structures using free energy
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1
|
533
|
March 15, 2023
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Questions regarding libwfa job control
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10
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1165
|
March 15, 2023
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|
Help with incremental FCI (iFCI) example
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1
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614
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March 12, 2023
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Q-Chem License Query
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1
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480
|
March 9, 2023
|
|
Q-Chem fatal error occurred in module progman/main.C, line 185:
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1
|
774
|
March 4, 2023
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Using solvent in the Freezing String Method
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8
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741
|
March 1, 2023
|
|
Creating electrostatic potential with external charge
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1
|
496
|
February 23, 2023
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V5.4 - TDDFT triggered without being called for vacuum and pcm freq calcs
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|
5
|
664
|
February 23, 2023
|
|
Changing the order of atoms
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|
1
|
881
|
February 23, 2023
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Trying to evaluate performance of SOC calculations in TD-DFT methods
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3
|
1925
|
February 23, 2023
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|
Question for Standard nuclear orientation
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4
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651
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February 22, 2023
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Cannot find IQmol support
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4
|
893
|
February 21, 2023
|
|
Broken link in the webinar
|
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0
|
424
|
February 17, 2023
|
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How to obtain rpath
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4
|
760
|
February 17, 2023
|
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How to mix calculation methods for a big sized systems??
|
|
3
|
717
|
February 16, 2023
|
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Possible error in the manual
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3
|
469
|
February 16, 2023
|
|
How to solve IRC oscillation and obtain IRC figure with mass-weighted coordinates?
|
|
8
|
1224
|
February 14, 2023
|
|
CCSD(T) calculations under big sized systems
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2
|
844
|
February 14, 2023
|
|
EOM-CCSD NDO outut
|
|
3
|
801
|
February 13, 2023
|
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Failed H2O simulation - Beginner
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4
|
632
|
February 11, 2023
|
|
How to obtain IRC figure
|
|
3
|
1094
|
February 11, 2023
|
|
Failed to read orbitals in a triplet PP calculation
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2
|
647
|
February 10, 2023
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Transition state from from reactant and product structures Vfile?
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|
1
|
892
|
February 7, 2023
|
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Fixed carbon nanotube and optimize chain water
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3
|
538
|
February 6, 2023
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