Data Item _chem_shifts_calc_type.quantum_mechanical_method

General

Item name
_chem_shifts_calc_type.quantum_mechanical_method
Category name
chem_shifts_calc_type
Attribute name
quantum_mechanical_method
Required in PDB entries
no
Used in currrent PDB entries
No

Item Description

The method used to calculate the chemical shifts or chemical shift tensors (not shielding tensors).

Item Example

 
GIAO; IGLO; CSGT

Data Type

Data type code
line
Data type detail
char item types / multi-word items ...
Primitive data type code
char
Regular expression
[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*
Values limited by enumeration list
no

Controlled Vocabulary

Allowed Value Details
CSGT Continuous Set of Gauge Transformations
GIAO Gauge-Independent Atomic Orbital
IGLO

Controlled Vocabulary at Deposition

Allowed Value Details
CSGT Continuous Set of Gauge Transformations
GIAO Gauge-Independent Atomic Orbital
IGLO