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DFT analytic frequency calculation with CPCM fails
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3
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1163
|
March 18, 2023
|
|
G-CDS energies for O calculations using SMD
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3
|
982
|
March 18, 2023
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|
Fixed atom and PES
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|
1
|
688
|
March 18, 2023
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Mecp point calculation
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0
|
560
|
March 16, 2023
|
|
Locating transition structures using free energy
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|
1
|
674
|
March 15, 2023
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Questions regarding libwfa job control
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|
10
|
1427
|
March 15, 2023
|
|
Help with incremental FCI (iFCI) example
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1
|
778
|
March 12, 2023
|
|
Q-Chem License Query
|
|
1
|
619
|
March 9, 2023
|
|
Q-Chem fatal error occurred in module progman/main.C, line 185:
|
|
1
|
904
|
March 4, 2023
|
|
Using solvent in the Freezing String Method
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|
8
|
1004
|
March 1, 2023
|
|
Creating electrostatic potential with external charge
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|
1
|
636
|
February 23, 2023
|
|
V5.4 - TDDFT triggered without being called for vacuum and pcm freq calcs
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|
5
|
897
|
February 23, 2023
|
|
Changing the order of atoms
|
|
1
|
1176
|
February 23, 2023
|
|
Trying to evaluate performance of SOC calculations in TD-DFT methods
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|
3
|
2933
|
February 23, 2023
|
|
Question for Standard nuclear orientation
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|
4
|
860
|
February 22, 2023
|
|
Cannot find IQmol support
|
|
4
|
1177
|
February 21, 2023
|
|
Broken link in the webinar
|
|
0
|
568
|
February 17, 2023
|
|
How to obtain rpath
|
|
4
|
969
|
February 17, 2023
|
|
How to mix calculation methods for a big sized systems??
|
|
3
|
971
|
February 16, 2023
|
|
Possible error in the manual
|
|
3
|
615
|
February 16, 2023
|
|
How to solve IRC oscillation and obtain IRC figure with mass-weighted coordinates?
|
|
8
|
1580
|
February 14, 2023
|
|
CCSD(T) calculations under big sized systems
|
|
2
|
1064
|
February 14, 2023
|
|
EOM-CCSD NDO outut
|
|
3
|
1032
|
February 13, 2023
|
|
Failed H2O simulation - Beginner
|
|
4
|
850
|
February 11, 2023
|
|
How to obtain IRC figure
|
|
3
|
1401
|
February 11, 2023
|
|
Failed to read orbitals in a triplet PP calculation
|
|
2
|
816
|
February 10, 2023
|
|
Transition state from from reactant and product structures Vfile?
|
|
1
|
1079
|
February 7, 2023
|
|
Fixed carbon nanotube and optimize chain water
|
|
3
|
694
|
February 6, 2023
|
|
Change in energy in electric field is not what I would expect?
|
|
2
|
954
|
February 4, 2023
|
|
System has a charge
|
|
10
|
1010
|
February 3, 2023
|