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How to set spin number in CDFT?
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1
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485
|
April 24, 2023
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Calculation of Van der Vaals Volume
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1
|
391
|
April 24, 2023
|
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Optimization error
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1
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665
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April 21, 2023
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TDDFT Excitation Energies
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1
|
499
|
April 18, 2023
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Rigid PES Scan for ground and excited states
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3
|
625
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April 7, 2023
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Harmonic frequencies for excited states using EOM-CCSD
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2
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401
|
March 29, 2023
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Parellel execution of SGM-QLS calculations
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0
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461
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March 28, 2023
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Choosing EOM reference SCF states
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7
|
692
|
March 24, 2023
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Symmetry assignment of spin-flip states in EOM
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3
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580
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March 24, 2023
|
|
Solvent optimization using NoneqGrad
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1
|
384
|
March 23, 2023
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Using IQmol with Qchem server for education
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1
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369
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March 23, 2023
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Irc set? rpath?
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1
|
481
|
March 20, 2023
|
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DFT analytic frequency calculation with CPCM fails
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3
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589
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March 18, 2023
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G-CDS energies for O calculations using SMD
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3
|
529
|
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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508
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March 18, 2023
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Fixed atom and PES
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1
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377
|
March 18, 2023
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Mecp point calculation
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0
|
359
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March 16, 2023
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Locating transition structures using free energy
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1
|
425
|
March 15, 2023
|
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Questions regarding libwfa job control
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10
|
910
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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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465
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March 12, 2023
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Q-Chem License Query
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1
|
360
|
March 9, 2023
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How to obtain mass-weighted coordinate
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2
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783
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March 6, 2023
|
|
How to print the symmetry of molecular orbitals In the output file?
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1
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481
|
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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623
|
March 4, 2023
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Using solvent in the Freezing String Method
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|
8
|
596
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March 1, 2023
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Creating electrostatic potential with external charge
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1
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352
|
February 23, 2023
|
|
V5.4 - TDDFT triggered without being called for vacuum and pcm freq calcs
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5
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507
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February 23, 2023
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Changing the order of atoms
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|
1
|
629
|
February 23, 2023
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Scan and bend constraint
|
|
1
|
509
|
February 23, 2023
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Trying to evaluate performance of SOC calculations in TD-DFT methods
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3
|
1189
|
February 23, 2023
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