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Constrained DFT - CI
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1
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329
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March 6, 2024
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How can I define BASIS2 for metal atoms?
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3
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384
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March 6, 2024
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Dyson orbital of pyrazine
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6
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617
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March 5, 2024
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Imaginary modes, CPCM
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6
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647
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March 4, 2024
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SCF failed to converge in RAS-2SF
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3
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468
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March 4, 2024
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fc-CVS EOM-CCSD near-zero transition
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8
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530
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March 4, 2024
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Failed to restart to a variational PP job
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7
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521
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February 29, 2024
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Simple undergrad teaching tools
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1
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329
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February 27, 2024
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Running calculations with PyQChem
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1
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402
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February 23, 2024
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Excited state optimization and charge transfer stare
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3
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792
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February 23, 2024
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Error in TD-DFT optimization using STATE_FOLLOW
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5
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867
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February 23, 2024
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Unit of harmonic constant in atomic confining potentials method
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2
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341
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February 20, 2024
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RAS-2SF calculations for 3 fragments
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0
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408
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February 19, 2024
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Spin Flip TDDFT based on ROKS
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2
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370
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February 13, 2024
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Regarding change in spin densities derived from CDFT guess
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1
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305
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February 6, 2024
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TDDFT S0/T MECP optimization
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3
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382
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February 6, 2024
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Generate .fchk file after the completion of job
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1
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332
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January 31, 2024
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Using Qchem files with Gaussian
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3
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449
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January 31, 2024
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Can *.fchk file from Gaussian be used for calculation in Q-chem and how?
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11
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1345
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January 27, 2024
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Identify type of interactions from NCI plots
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1
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371
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January 25, 2024
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Why Q-chem does not consider FOLLOW_OVERLAP setting
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1
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353
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January 21, 2024
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TDDFT Optimization using M06-2X
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4
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1329
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January 21, 2024
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How to restart a TD ADC(2) calculation
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1
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489
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January 19, 2024
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Documentation of SOC for EOM-CC
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10
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571
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January 19, 2024
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Charge/Spin combination error CDFT-CI
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3
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459
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January 12, 2024
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Strange Phenomenon for Geometry Optimization
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9
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446
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January 12, 2024
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Which interface will be used to make .inp of crystal structure to do QM/MM calculation?
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5
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693
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January 10, 2024
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Slurm Module Instalation
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1
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391
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January 10, 2024
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Latest IQmol from GitHub refuses to compile
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5
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761
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January 6, 2024
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Anharmonic freq
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5
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506
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January 5, 2024
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