示例:谐振拉曼,兴奋状态梯度:尿嘧啶

Download Vibron_RR_uracil.run

示例显示了Uracil的谐振拉曼频谱(RRS)的计算。在该示例中,使用激励状态梯度来计算RRS。

频率重启文件‘restart.freq.t21’用作共振拉曼计算中的输入。此重启文件是数值频率计算的TAPE21,其使用笛卡尔位移。首先执行频率计算。

接下来,通过设置谐振拉曼计算‘VIBRON’ subkey in the ‘GEOMETRY’块键,包括两个‘EXCITATION’ block key and the ‘VIBRON’块键。这些是频率运行的唯一差异‘FREQUENCIES’Subkey设置在‘GEOMETRY’ block key, and the ‘EXCITATION’ and ‘VIBRON’块键未设置。

$ADFBIN/adf << eor
Title Input generated by modco
EPRINT
  SFO NOEIG NOOVL NOORBPOP
  SCF NOPOP
END
NOPRINT BAS FUNCTIONS
UNITS
  length angstrom
  angle degree
END
ATOMS
  N        -0.0147481688       -0.0251586720        0.0000000000
  C        -0.0263429706        1.3809974655        0.0000000000
  N         1.2556533768        1.9305098959        0.0000000000
  C         2.5041083561        1.2440596334        0.0000000000
  C         2.3755611578       -0.2074475201        0.0000000000
  C         1.1446314693       -0.7882184482        0.0000000000
  H        -0.9346804118       -0.4675883900        0.0000000000
  O        -1.0845317554        2.0515533614        0.0000000000
  H         1.3029888073        2.9549419374        0.0000000000
  O         3.5819185026        1.8899458170        0.0000000000
  H         3.2859343437       -0.7987226158        0.0000000000
  H         0.9976482662       -1.8650665505        0.0000000000
END
BASIS
  type DZ
  core NONE
END
XC
  GGA Becke88 Perdew86
END
SYMMETRY tol=0.001
GEOMETRY
  VIBRON
END
SCF
  iterations 50
  converge 1.0e-6 1.0e-6
  mixing 0.2
  lshift 0.0
  diis n=10 ok=0.5 cyc=5 cx=5.0 cxx=10.0
END
EXCITATION
  ONLYSING
  LOWEST 5
END
MBLOCKBIG
VIBRON
  NMTAPE restart.freq
  RESRAMAN
  STPSIZ 0.1
  DOMODES 11 13 16 17
  DSCHEME ELCHAR
END
END INPUT

请注意,使用的基础集太小而无法获得准确的结果。