This section gives directives for the calculation of quadratic response functions [Saue2002a].

## General control statements¶

### .PRINT¶

Print level.

Default:

.PRINT
0

## Definition of the quadratic response function¶

### .DIPLEN¶

Specification of dipole operators for A, B, and C (see One-electron operators for details).

### .A OPERATOR¶

Specification of the A operator (see One-electron operators for details).

### .B OPERATOR¶

Specification of the B operator (see One-electron operators for details).

### .C OPERATOR¶

Specification of the C operator (see One-electron operators for details).

### .B FREQ¶

Specify frequencies of operator B.

Example: 3 different frequencies.

.B FREQ
3
0.001
0.002
0.01

Default: Static case.

.B FREQ
1
0.0

### .C FREQ¶

Specify frequencies of operator C (see .B FREQ).

### .ALLCMB¶

Evaluate all nonzero quadratic response functions and thereby disregarding analysis of overall permutational symmetry.

Default: Evaluate only unique, nonzero, response functions.

## Excited state properties¶

First order properties of excited states can be computed from the quadratic response function.

### .EXCPRP¶

Give the number of “left” and “right” states in each boson symmetry.

Example:

.EXCPRP
5 5 5 5
0 0 0 0

Compute the transition moments |\langle i|\hat{A}|i\rangle|, where i goes from 1 to 5 in each symmetry (four symmetries in this case). The zeros can be substituted for positive integers to generate elements |\langle i|\hat{A}|j\rangle|.

## Control variational parameters¶

### .SKIPEE¶

Exclude all rotations between occupied positive-energy and virtual positive-energy orbitals.

### .SKIPEP¶

Exclude all rotations between occupied positive-energy and virtual negative-energy orbitals.

## Control reduced equations¶

### .MAXITR¶

Maximum number of iterations.

Default:

.MAXITR
30

### .MAXRED¶

Maximum dimension of matrix in reduced system.

Default:

.MAXRED
100

### .THRESH¶

Threshold for convergence of reduced system.

Default:

.THRESH
1.0D-5

## Control integral contributions¶

The user is encouraged to experiment with these options since they may have an important effect on run time.

### .INTFLG¶

Specify what two-electron integrals to include (default: .INTFLG under **HAMILTONIAN).

### .CNVINT¶

Set threshold for convergence before adding SL and SS integrals to SCF-iterations.

2 (real) Arguments:

.CNVINT
CNVXQR(1) CNVXQR(2)

Default: Very large numbers.

### .ITRINT¶

Set the number of iterations before adding SL and SS integrals to SCF-iterations.

Default:

.ITRINT
1 1

## Control trial vectors¶

### .XQRNRM¶

Normalize trial vectors. Using normalized trial vectors will reduce efficiency of screening.

Default: Use un-normalized vectors.

### .NOPREC¶

No preconditioning of initial trial vectors.

Default: Preconditioning of trial vectors.

### .RESFAC¶

New trial vector will be generated only for variational parameter classes whose residual has a norm that is larger than a fraction 1/RESFAC of the maximum norm.

Default:

.RESFAC
1000.0