&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
&SCF
MAX_SCF 300
EPS_SCF 1.0E-06 #Convergence threshold of density matrix of inner SCF
SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
&DIAGONALIZATION
ALGORITHM DAVIDSON #Algorithm for diagonalization. DAVIDSON is faster for large systems
&END DIAGONALIZATION
&MIXING #How to mix old and new density matrices
METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative
ALPHA 0.4 #Default. Mixing 40% of new density matrix with the old one
NBROYDEN 8 #Default is 4. Number of previous steps stored for the actual mixing scheme
&END MIXING
ADDED_MOS -1 #Number of virtual MOs to solve
&PRINT
&RESTART #Note: Use "&RESTART OFF" can prevent generating .wfn file
BACKUP_COPIES 0 #Maximum number of backup copies of wfn file. 0 means never
&END RESTART
&END PRINT
&END SCF
&QS
EPS_DEFAULT 1.0E-12 #Set all EPS_xxx to values such that the energy will be correct up to this value
WF_INTERPOLATION ASPC !控制波函数外推的方法。可以加快SCF收敛
EXTRAPOLATION_ORDER 3 !等级默认3即可，要是认为跑的很慢的话，就选择2或者1
&END QS
&PRINT
&MO_MOLDEN #Exporting .molden file containing wavefunction information
NDIGITS 9 #Output orbital coefficients if absolute value is larger than 1E-9
&END MO_MOLDEN
&END PRINT
&END DFT
&SUBSYS
&CELL
A 30.00000000 0.00000000 0.00000000
B 0.00000000 30.00000000 0.00000000
C 0.00000000 0.00000000 30.00000000
PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect)
&END CELL
&COORD
Cu 14.85330000 6.95220000 15.37050000
Cu 18.27900000 13.31490000 17.68410000
Cu 18.98340000 9.86220000 17.60370000
Cu 15.88410000 10.30950000 14.78580000
Cu 16.65180000 8.54520000 16.96290000
Cu 18.20010000 11.67090000 14.34960000
Cu 15.44880000 11.02440000 17.46450000
Cu 16.04820000 12.95130000 14.25570000
Cu 14.11380000 12.01740000 15.40740000
Cu 16.55430000 15.17970000 18.41340000
Cu 22.51380000 19.14450000 15.15870000
Cu 15.70080000 17.92620000 17.03130000
Cu 17.73300000 21.10890000 16.69680000
Cu 19.75380000 18.51420000 14.38800000
Cu 20.18520000 20.13750000 16.43280000
Cu 16.61040000 19.82220000 13.39050000
Cu 18.06930000 17.10690000 17.43540000
Cu 15.98610000 15.64530000 15.94980000
Cu 18.13380000 16.63560000 14.95290000
Cu 14.26050000 16.13160000 17.90040000
Cu 7.89300000 19.18920000 15.14640000
Cu 11.86080000 13.06320000 17.53260000
Cu 8.20980000 14.10150000 17.40180000
Cu 9.82980000 16.70970000 14.62050000
Cu 8.12640000 16.76730000 16.66140000
Cu 9.93480000 14.27760000 13.62480000
Cu 11.84670000 15.79830000 17.26380000
Cu 13.78530000 14.38590000 16.05240000
Cu 12.06630000 15.50400000 14.56050000
Cu 14.32260000 13.62780000 18.53070000
Cu 15.35010000 23.22150000 14.65770000
Cu 12.11880000 16.83540000 12.36240000
Cu 11.20200000 19.95960000 13.25910000
Cu 14.54340000 19.65720000 15.25650000
Cu 13.59300000 20.79180000 12.62430000
Cu 11.31390000 18.12600000 16.55370000
Cu 14.60790000 18.39930000 12.41160000
Cu 13.72800000 17.08380000 15.60510000
Cu 15.87060000 17.60790000 14.46570000
Cu 13.35630000 14.85690000 11.30910000
Cu 7.73040000 11.05770000 14.82030000
Cu 14.73360000 11.58210000 12.54030000
Cu 12.49350000 9.15420000 13.51560000
Cu 10.27260000 11.22060000 16.17990000
Cu 10.29480000 10.41870000 13.72770000
Cu 13.20480000 9.87510000 17.01480000
Cu 11.68830000 12.96510000 12.41550000
Cu 13.71300000 13.74930000 13.64730000
Cu 11.80410000 13.02870000 14.98290000
Cu 15.61260000 13.84260000 11.86470000
Cu 21.87960000 10.76670000 15.12690000
Cu 18.24810000 16.84410000 12.40320000
Cu 21.58410000 15.65430000 13.16220000
Cu 20.47770000 13.13820000 16.18980000
Cu 21.64620000 13.19430000 13.83750000
Cu 20.31990000 16.44660000 16.53210000
Cu 18.03540000 13.51440000 12.65820000
Cu 16.58670000 15.37050000 13.56870000
Cu 17.97960000 14.07720000 15.23370000
Cu 15.70680000 16.32630000 11.32680000
Cu 15.98400000 13.33800000 16.69650000
Cu 14.22360000 16.11510000 13.39260000
S 14.51850000 7.98330000 17.34000000
S 19.08510000 15.33030000 18.33330000
S 17.45820000 11.32560000 18.44850000
S 17.99400000 9.64200000 15.47940000
S 14.70480000 8.54550000 13.79670000
S 21.50400000 18.42480000 17.03940000
S 12.64650000 17.79870000 18.42900000
S 17.37000000 19.19760000 17.90280000
S 18.63360000 20.45640000 14.65800000
S 21.68850000 17.96520000 13.41990000
S 9.10800000 18.73890000 16.97670000
S 13.24530000 11.55930000 18.58050000
S 10.23480000 14.50020000 18.33450000
S 8.36610000 15.02370000 15.22440000
S 9.32160000 18.61710000 13.51500000
S 15.57540000 21.82440000 12.90990000
S 10.94220000 15.01170000 11.52180000
S 12.54330000 18.94440000 11.65470000
S 12.29160000 19.78080000 15.24540000
S 15.49080000 21.67140000 16.24860000
S 8.92680000 12.13020000 13.23450000
S 16.75680000 11.79990000 11.36040000
S 12.58710000 10.91400000 12.04650000
S 11.47350000 9.44190000 15.57300000
S 8.19090000 11.76570000 16.89420000
S 20.38170000 11.39760000 13.54830000
S 16.90230000 18.41850000 11.53110000
S 19.65570000 15.09990000 12.07200000
S 21.63210000 14.91150000 15.39630000
S 20.94360000 11.11050000 17.13930000
P 15.20220000 4.81050000 15.05400000
P 24.04830000 20.72670000 15.10980000
P 5.86290000 19.98870000 15.06810000
P 15.10230000 25.38150000 14.73990000
P 6.18810000 9.54600000 14.34510000
P 23.89530000 9.98010000 14.71050000
O 19.55880000 8.11530000 18.40830000
O 17.70150000 6.95820000 17.78760000
O 16.53300000 14.88510000 20.47230000
O 18.63420000 22.72650000 17.55420000
O 20.74230000 21.94560000 17.20530000
O 6.42210000 14.51040000 18.24630000
O 6.34440000 16.70790000 17.65980000
O 14.47890000 13.92390000 20.52690000
O 10.48830000 21.76050000 12.60900000
O 12.52200000 22.41480000 11.83500000
O 13.46130000 15.13830000 9.31560000
O 11.47590000 7.60170000 12.54630000
O 9.52950000 8.77110000 12.64380000
O 23.33400000 15.26610000 12.12990000
O 23.42340000 13.09830000 12.79980000
O 15.30090000 16.47000000 9.34170000
C 14.36160000 4.04970000 13.60860000
C 18.86640000 7.05210000 18.30540000
C 18.74820000 8.34090000 14.44200000
C 15.33150000 7.97100000 12.17550000
C 19.50420000 5.77290000 18.82650000
C 14.72910000 3.65640000 16.40580000
C 16.96320000 4.36650000 14.78370000
C 17.19720000 11.24760000 20.25810000
C 19.59720000 15.65280000 20.06700000
C 14.40960000 6.88110000 18.80010000
C 25.31250000 20.66820000 13.77570000
C 19.89990000 22.82280000 17.60910000
C 19.35150000 21.87990000 13.75530000
C 21.98310000 18.80640000 11.82150000
C 20.48370000 24.08340000 18.23010000
C 25.10310000 20.87430000 16.60860000
C 23.37720000 22.42740000 14.96370000
C 17.24580000 19.34130000 19.72440000
C 11.77590000 17.73030000 20.04450000
C 22.37400000 18.79770000 18.61380000
C 5.56680000 21.37260000 13.89540000
C 5.87490000 15.65850000 18.22230000
C 6.75360000 14.98650000 14.35500000
C 8.48970000 18.33780000 11.91210000
C 4.54950000 15.81480000 18.95250000
C 5.18100000 20.66220000 16.63590000
C 4.56840000 18.77520000 14.59530000
C 10.25460000 14.57550000 20.16240000
C 12.88350000 11.13000000 20.32500000
C 8.54460000 19.47990000 18.55800000
C 16.05720000 26.25030000 16.04850000
C 11.26440000 22.56480000 11.99880000
C 11.85600000 21.27030000 16.21080000
C 14.84190000 22.22640000 17.86620000
C 10.64430000 23.83110000 11.42070000
C 15.52950000 26.37120000 13.24890000
C 13.38270000 25.93410000 15.07440000
C 12.29130000 19.37280000 9.88620000
C 10.11660000 15.09900000 9.86220000
C 15.82080000 22.60440000 11.26830000
C 4.62060000 9.67860000 15.29970000
C 10.24230000 7.76670000 12.29010000
C 10.70760000 7.83090000 15.98850000
C 7.41390000 10.66410000 18.13560000
C 9.55500000 6.68550000 11.46510000
C 5.56410000 9.45390000 12.61860000
C 6.67920000 7.80240000 14.64330000
C 12.35010000 10.27020000 10.34550000
C 16.64940000 11.72700000 9.51600000
C 8.40930000 11.77500000 11.50890000
C 24.41310000 8.50290000 15.67620000
C 23.87790000 14.12100000 12.17250000
C 23.35320000 15.05460000 16.01760000
C 22.21710000 11.05770000 18.45360000
C 25.18080000 13.95210000 11.40360000
C 24.23760000 9.45780000 12.98310000
C 25.26960000 11.15670000 15.01410000
C 19.99620000 14.96460000 10.27380000
C 17.32710000 19.11420000 9.87150000
C 20.62740000 10.77420000 11.84280000
C 15.43500000 14.63760000 22.58790000
C 15.49320000 14.47740000 21.07710000
C 14.34930000 15.88560000 7.23150000
C 14.36850000 15.83520000 8.75070000
H 14.59770000 2.97810000 13.51770000
H 14.66940000 4.57020000 12.69180000
H 13.27530000 4.17540000 13.71270000
H 18.12180000 8.15790000 13.56180000
H 18.83310000 7.42800000 15.04350000
H 19.74480000 8.68770000 14.13540000
H 15.43320000 8.84100000 11.51280000
H 14.61060000 7.25940000 11.75250000
H 16.31100000 7.48920000 12.28770000
H 20.22510000 5.40570000 18.07980000
H 18.75210000 4.99410000 18.99600000
H 20.06370000 5.97150000 19.74870000
H 14.96640000 2.61270000 16.14720000
H 13.65180000 3.74130000 16.60230000
H 15.26730000 3.93360000 17.32200000
H 17.33520000 4.88100000 13.88790000
H 17.09220000 3.28050000 14.65770000
H 17.54910000 4.71150000 15.64650000
H 18.14040000 11.49600000 20.75880000
H 16.89330000 10.22820000 20.52570000
H 16.41960000 11.96460000 20.54340000
H 19.88370000 16.70730000 20.15730000
H 20.45820000 15.01260000 20.29650000
H 18.75360000 15.42630000 20.72880000
H 15.33090000 6.28980000 18.85800000
H 13.53450000 6.22590000 18.70500000
H 14.31060000 7.49370000 19.70490000
H 24.81420000 20.69940000 12.79740000
H 25.86720000 19.72230000 13.84020000
H 26.01960000 21.50850000 13.85070000
H 19.83720000 21.52710000 12.83730000
H 20.07780000 22.39470000 14.39520000
H 18.52710000 22.56120000 13.50240000
H 21.21180000 18.49170000 11.10690000
H 22.97010000 18.50520000 11.44680000
H 21.94350000 19.89510000 11.94720000
H 21.33000000 24.45120000 17.63460000
H 20.87280000 23.84070000 19.23030000
H 19.72170000 24.86400000 18.33030000
H 25.84320000 21.68160000 16.50210000
H 25.62570000 19.92600000 16.79130000
H 24.46230000 21.08550000 17.47470000
H 22.64670000 22.58040000 15.77250000
H 22.85430000 22.53420000 14.00370000
H 24.17550000 23.18250000 15.02580000
H 18.24900000 19.48050000 20.14620000
H 16.79160000 18.42780000 20.12850000
H 16.62300000 20.20890000 19.97460000
H 10.74840000 17.37600000 19.91100000
H 11.76960000 18.74130000 20.47350000
H 12.30930000 17.05260000 20.72190000
H 22.60530000 19.86870000 18.65520000
H 23.29710000 18.20820000 18.68010000
H 21.71640000 18.54000000 19.45350000
H 4.52250000 21.71820000 13.92750000
H 5.81160000 21.04500000 12.87630000
H 6.23310000 22.20900000 14.14590000
H 6.68010000 14.03190000 13.81620000
H 6.67830000 15.82710000 13.65540000
H 5.95890000 15.05370000 15.10830000
H 9.21840000 17.91060000 11.21100000
H 8.13060000 19.30140000 11.52840000
H 7.64940000 17.64360000 12.03000000
H 4.08120000 14.84100000 19.13490000
H 3.87030000 16.46700000 18.38880000
H 4.73580000 16.29810000 19.92360000
H 5.18310000 19.86480000 17.39160000
H 4.15620000 21.04170000 16.50330000
H 5.82420000 21.47760000 16.99380000
H 4.59630000 17.93760000 15.30510000
H 4.77870000 18.38460000 13.59090000
H 3.56700000 19.23090000 14.60370000
H 9.83850000 13.63980000 20.55690000
H 9.64260000 15.41670000 20.51100000
H 11.28750000 14.69310000 20.51250000
H 11.83860000 10.80810000 20.39970000
H 13.06410000 12.01740000 20.94270000
H 13.54740000 10.31460000 20.63610000
H 7.49040000 19.22460000 18.71610000
H 8.67180000 20.56920000 18.51450000
H 9.14580000 19.07700000 19.38090000
H 15.87090000 27.33510000 16.03320000
H 17.12970000 26.06220000 15.90360000
H 15.77880000 25.84410000 17.02980000
H 10.76670000 21.39180000 16.16520000
H 12.35640000 22.14150000 15.77040000
H 12.17310000 21.13350000 17.25060000
H 14.76000000 21.35460000 18.52920000
H 13.85520000 22.69200000 17.75790000
H 15.55020000 22.94610000 18.29580000
H 9.55050000 23.79210000 11.46600000
H 10.97520000 23.97600000 10.38390000
H 10.99410000 24.70170000 11.99580000
H 14.93400000 26.01630000 12.39720000
H 16.59060000 26.22600000 13.00560000
H 15.33870000 27.44430000 13.40490000
H 13.04670000 25.51680000 16.03290000
H 12.72060000 25.55070000 14.28630000
H 13.30950000 27.03180000 15.11010000
H 13.03050000 18.83460000 9.28140000
H 12.41190000 20.45610000 9.76890000
H 11.27670000 19.07520000 9.59550000
H 9.53280000 14.18520000 9.69990000
H 10.90410000 15.18480000 9.10290000
H 9.45000000 15.96990000 9.83010000
H 14.93340000 23.20470000 11.03430000
H 15.94500000 21.82230000 10.50990000
H 16.71990000 23.23380000 11.29350000
H 3.90930000 8.88510000 15.02400000
H 4.15980000 10.65750000 15.11160000
H 4.84140000 9.61200000 16.37340000
H 11.50050000 7.07100000 15.99810000
H 9.96330000 7.58130000 15.22440000
H 10.23600000 7.89840000 16.97550000
H 7.46970000 9.61680000 17.81280000
H 6.36480000 10.95930000 18.26940000
H 7.94130000 10.77720000 19.09140000
H 9.99330000 5.70180000 11.67270000
H 9.71550000 6.90180000 10.39800000
H 8.47380000 6.66870000 11.64570000
H 4.77480000 8.69370000 12.51450000
H 6.40290000 9.20220000 11.95650000
H 5.16570000 10.43160000 12.31650000
H 7.56990000 7.59240000 14.03580000
H 5.87040000 7.10550000 14.37450000
H 6.93810000 7.66530000 15.70170000
H 12.97260000 9.37740000 10.20930000
H 12.63420000 11.04390000 9.62130000
H 11.29500000 10.00020000 10.20990000
H 15.60990000 11.86320000 9.19380000
H 17.01570000 10.75110000 9.16920000
H 17.26680000 12.52380000 9.08160000
H 8.27910000 10.69350000 11.39190000
H 9.19860000 12.12120000 10.82940000
H 7.47360000 12.30450000 11.28750000
H 25.42710000 8.17470000 15.40140000
H 23.70660000 7.68060000 15.49950000
H 24.38850000 8.74260000 16.74810000
H 24.01950000 14.47260000 15.37050000
H 23.40330000 14.68470000 17.04840000
H 23.63100000 16.11660000 15.98460000
H 23.10960000 11.61330000 18.14160000
H 22.47660000 10.01010000 18.65370000
H 21.80850000 11.50740000 19.36770000
H 24.98460000 14.06820000 10.32780000
H 25.63470000 12.97050000 11.58210000
H 25.88430000 14.74680000 11.68710000
H 24.09990000 10.33140000 12.33210000
H 23.52240000 8.68050000 12.68250000
H 25.26240000 9.07170000 12.87090000
H 25.10520000 12.03360000 14.37330000
H 26.24400000 10.70160000 14.78040000
H 25.26180000 11.47800000 16.06410000
H 19.04550000 14.91360000 9.72810000
H 20.57910000 14.05230000 10.09260000
H 20.57430000 15.83490000 9.94020000
H 16.54470000 19.82400000 9.57750000
H 17.35800000 18.28800000 9.15150000
H 18.29670000 19.62480000 9.92670000
H 19.88490000 11.25330000 11.19240000
H 20.47650000 9.68760000 11.82360000
H 21.64050000 11.02260000 11.50740000
H 15.42900000 13.64550000 23.06190000
H 14.49840000 15.13680000 22.87230000
H 16.29150000 15.21090000 22.95870000
H 13.32900000 15.77130000 6.84750000
H 14.95020000 15.04650000 6.84870000
H 14.79870000 16.81560000 6.86430000
H 15.71610000 16.69890000 18.42540000
H 16.10580000 19.19130000 14.92860000
H 13.19640000 14.71080000 17.69430000
H 14.00460000 13.40340000 11.94030000
H 14.58270000 10.51980000 16.02300000
H 16.74780000 15.02760000 11.73420000
H 11.15640000 16.50750000 15.74400000
H 10.77330000 12.78720000 16.23960000
H 18.82230000 12.87810000 16.08180000
H 19.22220000 17.55030000 15.77130000
&END COORD
&KIND Cu
ELEMENT Cu
BASIS_SET TZVP-MOLOPT-SR-GTH-q11
POTENTIAL GTH-PBE
&END KIND
&KIND S
ELEMENT S
BASIS_SET TZVP-MOLOPT-GTH-q6
POTENTIAL GTH-PBE
&END KIND
&KIND P
ELEMENT P
BASIS_SET TZVP-MOLOPT-GTH-q5
POTENTIAL GTH-PBE
&END KIND
&KIND O
ELEMENT O
BASIS_SET TZVP-MOLOPT-GTH-q6
POTENTIAL GTH-PBE
&END KIND
&KIND C
ELEMENT C
BASIS_SET TZVP-MOLOPT-GTH-q4
POTENTIAL GTH-PBE
&END KIND
&KIND H
ELEMENT H
BASIS_SET TZVP-MOLOPT-GTH-q1
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&PROPERTIES
&TDDFPT #TDDFT calculation with Tamm-Dancoff approximation
NSTATES 200 #Number of excited states to solve
RKS_TRIPLETS F #If calculating triplet rather than singlet excited states
CONVERGENCE [eV] 1E-4 #Convergence criterion of all excitation energies
MIN_AMPLITUDE 0.01 #The smallest excitation amplitude to print
# RESTART T #If restarting TDDFT calculation. If true, WFN_RESTART_FILE_NAME should be set to previous .tdwfn file
# WFN_RESTART_FILE_NAME Cu62-RESTART.tdwfn
&PRINT
#&DETAILED_ENERGY #Print excitation energies at every Davidson iteration
#&END DETAILED_ENERGY
&END PRINT
&END TDDFPT
&END PROPERTIES
&END FORCE_EVAL