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Welcome to Q-Chem Talk
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1
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817
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July 1, 2020
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Choosing EOM reference SCF states
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7
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110
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March 24, 2023
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Symmetry assignment of spin-flip states in EOM
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3
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83
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March 24, 2023
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Solvent optimization using NoneqGrad
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1
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23
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March 23, 2023
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Using IQmol with Qchem server for education
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1
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19
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March 23, 2023
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SOC calculation on EOM-CCSD
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3
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38
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March 22, 2023
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Irc set? rpath?
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1
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35
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March 20, 2023
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DFT analytic frequency calculation with CPCM fails
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3
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54
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March 18, 2023
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G-CDS energies for O calculations using SMD
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3
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34
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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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32
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March 18, 2023
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Fixed atom and PES
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1
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34
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March 18, 2023
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Mecp point calculation
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0
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24
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March 16, 2023
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Interpreting the results of RAS-2SF
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0
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34
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March 15, 2023
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Locating transition structures using free energy
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1
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46
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March 15, 2023
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Questions regarding libwfa job control
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10
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315
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March 15, 2023
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Help with incremental FCI (iFCI) example
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1
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102
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March 12, 2023
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Q-Chem License Query
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1
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55
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March 9, 2023
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How to obtain mass-weighted coordinate
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2
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54
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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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42
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March 4, 2023
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Q-Chem fatal error occurred in module progman/main.C, line 185:
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1
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50
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March 4, 2023
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Using solvent in the Freezing String Method
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8
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70
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March 1, 2023
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Q-Chem on Mac/M2 processors
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1
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71
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February 24, 2023
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Creating electrostatic potential with external charge
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1
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47
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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
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57
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February 23, 2023
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Changing the order of atoms
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1
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50
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February 23, 2023
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Scan and bend constraint
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1
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53
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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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427
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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
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55
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February 23, 2023
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Question for Standard nuclear orientation
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4
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70
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February 22, 2023
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Cannot find IQmol support
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4
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89
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February 21, 2023
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