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G-CDS energies for O calculations using SMD
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|
3
|
869
|
March 18, 2023
|
|
Fixed atom and PES
|
|
1
|
598
|
March 18, 2023
|
|
Mecp point calculation
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|
0
|
515
|
March 16, 2023
|
|
Locating transition structures using free energy
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|
1
|
604
|
March 15, 2023
|
|
Questions regarding libwfa job control
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|
10
|
1324
|
March 15, 2023
|
|
Help with incremental FCI (iFCI) example
|
|
1
|
703
|
March 12, 2023
|
|
Q-Chem License Query
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1
|
544
|
March 9, 2023
|
|
Q-Chem fatal error occurred in module progman/main.C, line 185:
|
|
1
|
838
|
March 4, 2023
|
|
Using solvent in the Freezing String Method
|
|
8
|
834
|
March 1, 2023
|
|
Creating electrostatic potential with external charge
|
|
1
|
575
|
February 23, 2023
|
|
V5.4 - TDDFT triggered without being called for vacuum and pcm freq calcs
|
|
5
|
759
|
February 23, 2023
|
|
Changing the order of atoms
|
|
1
|
1026
|
February 23, 2023
|
|
Trying to evaluate performance of SOC calculations in TD-DFT methods
|
|
3
|
2325
|
February 23, 2023
|
|
Question for Standard nuclear orientation
|
|
4
|
739
|
February 22, 2023
|
|
Cannot find IQmol support
|
|
4
|
1024
|
February 21, 2023
|
|
Broken link in the webinar
|
|
0
|
500
|
February 17, 2023
|
|
How to obtain rpath
|
|
4
|
870
|
February 17, 2023
|
|
How to mix calculation methods for a big sized systems??
|
|
3
|
843
|
February 16, 2023
|
|
Possible error in the manual
|
|
3
|
541
|
February 16, 2023
|
|
How to solve IRC oscillation and obtain IRC figure with mass-weighted coordinates?
|
|
8
|
1388
|
February 14, 2023
|
|
CCSD(T) calculations under big sized systems
|
|
2
|
950
|
February 14, 2023
|
|
EOM-CCSD NDO outut
|
|
3
|
928
|
February 13, 2023
|
|
Failed H2O simulation - Beginner
|
|
4
|
726
|
February 11, 2023
|
|
How to obtain IRC figure
|
|
3
|
1274
|
February 11, 2023
|
|
Failed to read orbitals in a triplet PP calculation
|
|
2
|
727
|
February 10, 2023
|
|
Transition state from from reactant and product structures Vfile?
|
|
1
|
996
|
February 7, 2023
|
|
Fixed carbon nanotube and optimize chain water
|
|
3
|
619
|
February 6, 2023
|
|
Change in energy in electric field is not what I would expect?
|
|
2
|
844
|
February 4, 2023
|
|
System has a charge
|
|
10
|
810
|
February 3, 2023
|
|
Is Nucleus-field progress useful to chemists?
|
|
5
|
803
|
February 1, 2023
|