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SCF failed to converge in CDFT
|
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3
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586
|
July 6, 2023
|
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Optimize charge
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1
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215
|
June 24, 2023
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Visualizing output containing ghost atoms
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5
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337
|
June 13, 2023
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How to account for Spin Contamination
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2
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342
|
June 13, 2023
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Read Archive file
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2
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314
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June 6, 2023
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Constructing CHARMM input for QM/MM
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3
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374
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May 19, 2023
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How to get oscillator strength EOM-CCSD
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5
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564
|
May 4, 2023
|
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Irc set? rpath?
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1
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343
|
March 20, 2023
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Best way to copy opt geomety to other job
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1
|
335
|
March 18, 2023
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How to obtain mass-weighted coordinate
|
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2
|
535
|
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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347
|
March 4, 2023
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|
Scan and bend constraint
|
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1
|
330
|
February 23, 2023
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MOs for a doublet system using Restricted open-shell
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1
|
322
|
February 23, 2023
|
|
Dispersion for Hartree Fock
|
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4
|
400
|
November 22, 2022
|
|
States for CDFT-CI
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2
|
403
|
November 19, 2022
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Not clear about solvent_data file as an input of SMD model
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5
|
512
|
November 4, 2022
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Partial geom opt of a linear combination of distances
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5
|
369
|
November 4, 2022
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How to obtain properties related to simulation time in RT-TDDFT job
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1
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346
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October 13, 2022
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NMR chemical shifts
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9
|
824
|
October 7, 2022
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Force_field_params and LJ potential
|
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3
|
361
|
October 4, 2022
|
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How to write the input file to calculate the triplet excited energy transfer
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0
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313
|
September 21, 2022
|
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If IQmol takes long to load on a Mac
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1
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660
|
April 25, 2022
|
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Restarting calculations and performing multi-step jobs
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5
|
3293
|
December 9, 2021
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|
Simulating Vibronic and Resonance Raman Spectroscopy Using the VIBRONIC module of Q-Chem
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5
|
1720
|
August 7, 2021
|
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Simulating core photoelectron spectroscopy using the equation-of-motion coupled-cluster method for ionization potentials with the frozen-core and core-valence-separation approximations ((fc)-CVS-EOM-IP-CC)
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12
|
1073
|
June 17, 2021
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Studying Molecules under External Pressure with the DISTORT module of Q-Chem
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1
|
1470
|
June 15, 2021
|
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How to compute photoionization cross sections
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4
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797
|
June 2, 2021
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How to compute Franck-Condon factors
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5
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1771
|
June 2, 2021
|
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How to simulate L-edge XAS and XPS with EOM-CCSD
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1
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636
|
March 29, 2021
|
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Geometry optimization of clusters with translational and rotational coordinates
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2
|
669
|
February 19, 2021
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