### Determining the Effective geometry for vibrational effects

Posted:

**15 Apr 2019, 21:51**Hello,

I am attempting to calculate the effective geometry of a molecule and have thus far been unsuccessful. I am brand new to Dalton and am fairly certain the issue is with my input file and was wondering what it is that I am doing wrong? The geometry I am getting out from this calculation is the input geometry.

**DALTON INPUT

.NMDDRV

**NMDDRV

.DISPLA

0.01

*Propav

.EFFECTIVE GEOMETRY

**WAVE FUNCTIONS

.DFT

B3LYP

**START

*RESPONS

.THRESH

1.0D-5

**EACH STEP

*RESPONS

.THRESH

1.0D-5

**PROPERTIES

.VIBANA

*RESPONS

.THRESH

1.0D-5

*VIBANA

**END OF DALTON INPUT

thank you for any assistance and I apologize if this is completely off base as submitted.

I am attempting to calculate the effective geometry of a molecule and have thus far been unsuccessful. I am brand new to Dalton and am fairly certain the issue is with my input file and was wondering what it is that I am doing wrong? The geometry I am getting out from this calculation is the input geometry.

**DALTON INPUT

.NMDDRV

**NMDDRV

.DISPLA

0.01

*Propav

.EFFECTIVE GEOMETRY

**WAVE FUNCTIONS

.DFT

B3LYP

**START

*RESPONS

.THRESH

1.0D-5

**EACH STEP

*RESPONS

.THRESH

1.0D-5

**PROPERTIES

.VIBANA

*RESPONS

.THRESH

1.0D-5

*VIBANA

**END OF DALTON INPUT

thank you for any assistance and I apologize if this is completely off base as submitted.