---
name: "sc_GuessMolecularHessian"
section: "3"
platform: "linux"
package: "libsc-doc"
version: "2.3.1-22"
release: "Debian 12 (Bookworm)"
platforms: ["linux"]
url: "https://new.carta.tech/sc_GuessMolecularHessian"
---

# sc\_GuessMolecularHessian(3)

GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates.

## NAME

sc::GuessMolecularHessian - **GuessMolecularHessian** is an implementation of **MolecularHessian** that estimates the hessian based on the internal coordinates.

## SYNOPSIS

`#include <hess.h>`

Inherits **sc::MolecularHessian**.

### Public Member Functions

**GuessMolecularHessian** (const **Ref**\< **KeyVal** \> &)\
 The **GuessMolecularHessian** **KeyVal** constructor is used to generate a **GuessMolecularHessian** object from the input.  **GuessMolecularHessian** (**StateIn** &)\
 void **save\_data\_state** (**StateOut** &)\
 Save the base classes (with save\_data\_state) and the members in the same order that the **StateIn** CTOR initializes them.  **RefSymmSCMatrix** **cartesian\_hessian** ()\
 Return the hessian in cartesian coordinates.

### Protected Attributes

**Ref**\< **MolecularCoor** \> **coor\_**\

### Additional Inherited Members

## Detailed Description

**GuessMolecularHessian** is an implementation of **MolecularHessian** that estimates the hessian based on the internal coordinates.

## Constructor & Destructor Documentation

### sc::GuessMolecularHessian::GuessMolecularHessian (const Ref\< KeyVal \> &)

The **GuessMolecularHessian** **KeyVal** constructor is used to generate a **GuessMolecularHessian** object from the input. It reads the keywords below.

KeywordTypeDefaultDescription `coor`**MolecularCoor**noneThis gives the **MolecularCoor** object that is used to generate the guess hessian. It does not have to be the same **MolecularCoor** object that is used to optimize the molecule.

## Member Function Documentation

### RefSymmSCMatrix sc::GuessMolecularHessian::cartesian\_hessian ()` [virtual]`

Return the hessian in cartesian coordinates.

Implements **sc::MolecularHessian**.

### void sc::GuessMolecularHessian::save\_data\_state (StateOut &)` [virtual]`

Save the base classes (with save\_data\_state) and the members in the same order that the **StateIn** CTOR initializes them. This must be implemented by the derived class if the class has data.

Reimplemented from **sc::MolecularHessian**.

## Author

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