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DFT analytic frequency calculation with CPCM fails
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3
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1281
|
March 18, 2023
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G-CDS energies for O calculations using SMD
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3
|
1101
|
March 18, 2023
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Best way to copy opt geomety to other job
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1
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931
|
March 18, 2023
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Fixed atom and PES
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1
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764
|
March 18, 2023
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|
Mecp point calculation
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0
|
629
|
March 16, 2023
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Locating transition structures using free energy
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1
|
737
|
March 15, 2023
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Questions regarding libwfa job control
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10
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1571
|
March 15, 2023
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Q-Chem License Query
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1
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684
|
March 9, 2023
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How to obtain mass-weighted coordinate
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2
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1651
|
March 6, 2023
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How to print the symmetry of molecular orbitals In the output file?
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1
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1022
|
March 4, 2023
|
|
Q-Chem fatal error occurred in module progman/main.C, line 185:
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1
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965
|
March 4, 2023
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Using solvent in the Freezing String Method
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8
|
1125
|
March 1, 2023
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Creating electrostatic potential with external charge
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|
1
|
716
|
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
|
1001
|
February 23, 2023
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Changing the order of atoms
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1
|
1299
|
February 23, 2023
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Scan and bend constraint
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1
|
934
|
February 23, 2023
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Trying to evaluate performance of SOC calculations in TD-DFT methods
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3
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3614
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February 23, 2023
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MOs for a doublet system using Restricted open-shell
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1
|
1410
|
February 23, 2023
|
|
Question for Standard nuclear orientation
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4
|
967
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February 22, 2023
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Cannot find IQmol support
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4
|
1331
|
February 21, 2023
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Broken link in the webinar
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0
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627
|
February 17, 2023
|
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How to obtain rpath
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4
|
1072
|
February 17, 2023
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How to mix calculation methods for a big sized systems??
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3
|
1080
|
February 16, 2023
|
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Possible error in the manual
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3
|
710
|
February 16, 2023
|
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How to solve IRC oscillation and obtain IRC figure with mass-weighted coordinates?
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8
|
1747
|
February 14, 2023
|
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CCSD(T) calculations under big sized systems
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2
|
1178
|
February 14, 2023
|
|
EOM-CCSD NDO outut
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3
|
1234
|
February 13, 2023
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Failed H2O simulation - Beginner
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4
|
969
|
February 11, 2023
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How to obtain IRC figure
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3
|
1603
|
February 11, 2023
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Failed to read orbitals in a triplet PP calculation
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2
|
897
|
February 10, 2023
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