`SPEC.EVC`

A typical MOMAP control file momap.inp can be as follows:

do_evc                 = 1
do_spec_tvcf_ft        = 0
do_spec_tvcf_spec      = 0
do_ic_tvcf_ft          = 1
do_ic_tvcf_spec        = 1
do_isc_tvcf_ft         = 0
do_isc_tvcf_spec       = 0
do_spec_sums           = 0

&evc
...
/

&spec_tvcf
...
/

&ic_tvcf
...
/

&isc_tvcf
...
/

&spec_sums
...
/

The typical evc control with momap.inp can be as follows:

do_evc          = 1                   #1 表示开启dushin计算，0 表示关闭

&evc
  ffreq(1)      = "s0-freq.log"       #基态结果的日志文件
  ffreq(2)      = "s1-freq.log"       #激发态结果的日志文件
/

or

do_evc          = 1                   #1 表示开启dushin计算，0 表示关闭

&evc
  ffreq(1)      = "s0-freq.log"       #基态结果的日志文件
  ffreq(2)      = "s1-freq.log"       #激发态结果的日志文件
  fnacme        = "nacme.log"         #nacme计算输出文件
  sort_mode     = 1                   #模式
/

or

do_evc          = 1                   #1 表示开启dushin计算，0 表示关闭

&evc
  ffreq(1)      = "s0-freq.log"       #基态结果的日志文件
  ffreq(2)      = "s1-freq.log"       #激发态结果的日志文件
  ftdipd        = "numfreq-es.out"    #dip计算输出文件
  sort_mode     = 1                   #模式
/

or

do_evc              = 1               #1 表示开启dushin计算，0 表示关闭

&evc
  ffreq(1)          = "s0-freq.log"   #基态结果的日志文件
  ffreq(2)          = "s1-freq.log"   #激发态结果的日志文件
  if_add_int_coord  = .t.             #是否增加化学键
  def_del_int_coord = 1 3 0 0         #定义 1 3 原子间成键
                    = 1 4 0 0         #定义 1 4 原子间成键

/

or

do_evc                = 1               #1 表示开启dushin计算，0 表示关闭

&evc
  ffreq(1)            = "s0-freq.log"   #基态结果的日志文件
  ffreq(2)            = "s1-freq.log"   #激发态结果的日志文件
  if_add_int_coord    = .t.             #是否增加化学键
  def_del_int_coord_c = "a" 20 37 39 0  #定义原子 20 37 39 键角
                        "d" 21 20 37 39 #定义原子 21 20 37 39 二面角
/

Module Contents

Functions

`do_evc`(int)	是否开启dushin计算, 1表示开启，0表示关闭
`ffreq`(str)	定义读取的基态或激发态结果的日志文件，可由Gaussian等软件计算得到
`fnacme`(str)	定义读取的非绝热耦合矩阵元文件，可由Gaussian等软件计算得到，用于内转换计算
`ftdipd`(str)	定义读取的 DIP 输出文件，用于 Herzberg-Teller 效应的计算
`sort_mode`(int)	用于Herzberg-Teller效应的计算
`same_hessian`(int)	0, 1, and 2, defaut to 0. For example, if set to 1, then read hessian only from ffreq(1),
`if_add_int_coord`(logic)	If add user-defined internal coordinates, .t. or .f., default to .f.
`if_del_int_coord`(logic)	If delete user-defined internal coordinates, .t. or .f., default to .f.
`def_add_int_coord`(str)	add bonds。 This parameter can not distinguish linear bond, in that case use def_add_int_coord_c instead.
`def_del_int_coord`(str)	delete bonds。 This parameter can not distinguish linear bond, in that case use def_del_int_coord_c instead.
`def_add_int_coord_c`(str)	his parameter is an improved version of def_add_int_coord, the first letter can be: b, a, d, l, and t,
`def_del_int_coord_c`(str)	his parameter is an improved version of def_del_int_coord, the first letter can be: b, a, d, l, and t,

SPEC.EVC.do_evc(int)[source]

是否开启dushin计算, 1表示开启，0表示关闭

Parameters: 1 (Default) – 0

Example

>>>     do_evc      =  1

SPEC.EVC.ffreq(str)[source]

定义读取的基态或激发态结果的日志文件，可由Gaussian等软件计算得到

Parameters: “s0-freq.log” (Default) –

Example

>>> &evc
>>>     ffreq(1) = "s0-freq.log"
>>>     ffreq(2) = "s1-freq.log"

SPEC.EVC.fnacme(str)[source]

定义读取的非绝热耦合矩阵元文件，可由Gaussian等软件计算得到，用于内转换计算

Parameters: “nacme.log” (Default) –

Example

>>> &evc
>>>     fnacme = "nacme.log"

SPEC.EVC.ftdipd(str)[source]

定义读取的 DIP 输出文件，用于 Herzberg-Teller 效应的计算

Parameters: “numfreq-es.out” (Default) –

Example

>>> &evc
>>>     fnacme = "numfreq-es.out"

SPEC.EVC.sort_mode(int)[source]

用于Herzberg-Teller效应的计算

Parameters: 0 (Default) – 1

Example

>>> &evc
>>>     sort_mode      = 0

SPEC.EVC.same_hessian(int)[source]

0, 1, and 2, defaut to 0. For example, if set to 1, then read hessian only from ffreq(1), similarly, if set to 2, then read hessian only from ffreq(2).

Parameters: 0 (Default) – 1

Example

>>> &evc
>>>     sort_mode      = 0

SPEC.EVC.if_add_int_coord(logic)[source]

If add user-defined internal coordinates, .t. or .f., default to .f.

Parameters: .f. (Default) – .t.

Example

>>> &evc
>>>     if_add_int_coord      = .f.

SPEC.EVC.if_del_int_coord(logic)[source]

If delete user-defined internal coordinates, .t. or .f., default to .f.

Parameters: .f. (Default) – .t.

Example

>>> &evc
>>>     if_del_int_coord      = .f.

SPEC.EVC.def_add_int_coord(str)[source]

add bonds。 This parameter can not distinguish linear bond, in that case use def_add_int_coord_c instead.

Parameters: None (Default) –

Example

>>> &evc
>>>     def_add_int_coord = 1 3 0 0
>>>                         1 4 0 0

SPEC.EVC.def_del_int_coord(str)[source]

delete bonds。 This parameter can not distinguish linear bond, in that case use def_del_int_coord_c instead.

Parameters: None (Default) –

Example

>>> &evc
>>>     def_del_int_coord = 1 3 0 0
>>>                         1 4 0 0

SPEC.EVC.def_add_int_coord_c(str)[source]

his parameter is an improved version of def_add_int_coord, the first letter can be: b, a, d, l, and t,: corresponding to bond, angle, dihedral, linear bond (~180° angle), and starlike diheral respectively.

Parameters: None (Default) –

Example

>>> &evc
>>>     def_add_int_coord_c = "a" 20 37 39 0
>>>                           "d" 21 20 37 39
>>>                           "d" 21 20 37 39

SPEC.EVC.def_del_int_coord_c(str)[source]

his parameter is an improved version of def_del_int_coord, the first letter can be: b, a, d, l, and t,: corresponding to bond, angle, dihedral, linear bond (~180° angle), and starlike diheral respectively.

Parameters: None (Default) –

Example

>>> &evc
>>>     def_del_int_coord_c = "a" 20 37 39 0
>>>                           "d" 21 20 37 39
>>>                           "d" 21 20 37 39

SPEC.EVC

Module Contents

Functions

`SPEC.EVC`