标题: cp2k计算激发态能级和实验测得结果相差较大，请教下如何调整输入文件 [打印本页] 作者Author: ZHUOHAO 时间: 2023-12-2 15:13 标题: cp2k计算激发态能级和实验测得结果相差较大，请教下如何调整输入文件 各位老师好，我用CP2K算得的S1/T1激发态分析分别为1.058eV/1.057eV，但是实验值为1.80eV/1.76eV。理论计算的结果和实验值差距较大，请教各位老师输入文件部分还有哪些地方可以优化呢？附件上传了以三重态为例的输出文件。谢谢各位老师
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#Generated by Multiwfn
&GLOBAL
PROJECT cp2k-t1-go
PRINT_LEVEL LOW
RUN_TYPE GEO_OPT
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 35.67300000 0.00000000 0.00000000
B 0.00000000 30.26500000 0.00000000
C 0.00000000 0.00000000 36.08200000
PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect)
&END CELL
&COORD
原子坐标
&END COORD
&KIND C
ELEMENT C
BASIS_SET DZVP-MOLOPT-SR-GTH-q4
POTENTIAL GTH-PBE
&END KIND
&KIND H
ELEMENT H
BASIS_SET DZVP-MOLOPT-SR-GTH-q1
POTENTIAL GTH-PBE
&END KIND
&KIND N
ELEMENT N
BASIS_SET DZVP-MOLOPT-SR-GTH-q5
POTENTIAL GTH-PBE
&END KIND
&KIND Zn
ELEMENT Zn
BASIS_SET DZVP-MOLOPT-SR-GTH-q12
POTENTIAL GTH-PBE
&END KIND
&KIND Cl
ELEMENT Cl
BASIS_SET DZVP-MOLOPT-SR-GTH-q7
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
# WFN_RESTART_FILE_NAME cp2k-t1-go-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&QS
EPS_DEFAULT 1.0E-12 #Set all EPS_xxx to values such that the energy will be correct up to this value
&END QS
&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
PARAMETER_FILE_NAME dftd3.dat
TYPE DFTD3(BJ)
REFERENCE_FUNCTIONAL PBE
#CALCULATE_C9_TERM T #Calculate C9-related three-body term, more accurate for large system
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&MGRID
CUTOFF 350
REL_CUTOFF 50
&END MGRID
&SCF
MAX_SCF 128
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 STANDARD #Algorithm for diagonalization
&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 30 #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
&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
&PROPERTIES
&TDDFPT #TDDFT calculation with Tamm-Dancoff approximation
NSTATES 5 #Number of excited states to solve
RKS_TRIPLETS T #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 cp2k-t1-go-RESTART.tdwfn
&PRINT
#&DETAILED_ENERGY #Print excitation energies at every Davidson iteration
#&END DETAILED_ENERGY
&END PRINT
&END TDDFPT
&END PROPERTIES
&END FORCE_EVAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION #Search for minimum
KEEP_SPACE_GROUP F #If T, then space group will be detected and preserved
OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS
&BFGS
TRUST_RADIUS 0.2 #Trust radius (maximum stepsize) in Angstrom
# RESTART_HESSIAN T #If read initial Hessian, uncomment this line and specify the file in the next line
# RESTART_FILE_NAME to_be_specified
&END BFGS
MAX_ITER 500 #Maximum number of geometry optimization
MAX_DR 3E-3 #Maximum geometry change
RMS_DR 1.5E-3 #RMS geometry change
MAX_FORCE 4.5E-4 #Maximum force
RMS_FORCE 3E-4 #RMS force
&END GEO_OPT
&PRINT
&TRAJECTORY
FORMAT xyz
&END TRAJECTORY
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never
&END RESTART
&END PRINT
&END MOTION