1## 2## Real-time TDDFT QA 3## rt_tddft_dimer_charge 4## 5## This tests the fragment approach by computing the charge dynamics 6## in a H2 dimer (separated by 2A in the z-direction). An extra 7## electron is added to one of the H2 molecules, each are converged to 8## their individual ground states, then the electron dynamics are 9## propagated from this extremely non-physical initial condition. Of 10## course, this is not properly converged with basis set, etc, and is 11## just for testing purposes. 12## 13## Here, instead of the time-dependent dipole moment, we are 14## interested in the time-dependent charge on each H2 molecule, akin 15## to a TD Mulliken analysis. 16## 17## The excess electron will oscillate between the top and bottom H2 18## molecules. Note that output "Charge" corresponds to total 19## electronic charge, i.e., neutral H2 has Charge = -2.0, whereas -1 20## H2 has Charge = -3.0. The overall dimer has Charge = -5.0. 21## 22## To see the charge dynamics of the alpha (excess) electron: 23## 24## nw_rtparse -xcharge -salpha -gbottom frags.out > bottom.dat 25## nw_rtparse -xcharge -salpha -gtop frags.out > top.dat 26## gnuplot > plot "bottom.dat" w l, "top.dat" w l 27## 28## Suggested checks: 29## 30## nw_rtparse -xcharge -salpha -gtop -c myrun.out frags.out 31## nw_rtparse -xcharge -salpha -gbottom -c myrun.out frags.out 32## nw_rtparse -xdipole -salpha -gdimer -pz -c myrun.out frags.out 33## nw_rtparse -xdipole -sbeta -gdimer -pz -c myrun.out frags.out 34## 35 36title "Hydrogen dimer fragment charge dynamics" 37echo 38 39start frags 40 41geometry "bottom" units angstroms nocenter noautoz noautosym 42 H -0.38 0.0 0.0 43 H 0.38 0.0 0.0 44end 45 46geometry "top" units angstroms nocenter noautoz noautosym 47 H -0.38 0.0 2.0 48 H 0.38 0.0 2.0 49end 50 51geometry "dimer" units angstroms nocenter noautoz noautosym 52 H -0.38 0.0 0.0 53 H 0.38 0.0 0.0 54 H -0.38 0.0 2.0 55 H 0.38 0.0 2.0 56end 57 58basis 59 H library cc-pvdz 60end 61 62## universal dft settings 63dft 64 xc pbe0 65 odft 66end 67 68 69## -1 fragment 70charge -1 71set geometry "bottom" 72dft 73 mult 2 74 vectors input atomic output "bottom.movecs" 75end 76task dft energy 77 78 79## neutral fragment 80charge 0 81set geometry "top" 82dft 83 mult 1 84 vectors input atomic output "top.movecs" 85end 86task dft energy 87 88 89## assemble the two fragments but don't do SCF 90charge -1 91set geometry "dimer" 92dft 93 mult 2 94 vectors input fragment "bottom.movecs" "top.movecs" output "dimer.movecs" 95 noscf 96end 97task dft energy 98 99 100## 101## Do rt-tddft on this crazy initial condition. No need for excitation 102## since we are far from the ground state anyways. 103## 104rt_tddft 105 tmax 50.0 106 dt 0.2 107 108 nrestarts 0 109 110 print charge dipole energy 111 112 load vectors "dimer.movecs" 113end 114task dft rt_tddft 115 116