If you don't have the structure, you should first try to get a structure where you have the energy degeneracy such that the analysis is valid. An imaginative combination of different constraints, in particular "sphere" should help you find a meaningful crossing point.

For any structure you can always compute gradients and/or nonadiabatic coupling with ALASKA (for the latter use NAC and NoCSF keywords) and handle them manually.

]]>Recently, I was trying to use openmolcas for Surface Hopping. I used the input example in the manual.

But, the result seems incorrect. The input geometry is ok, the first geometry in .md.xyz is totally different.

During the calculation, the geometry become more and more abnormal.

Did anyone encounter a same problem?

Or could anyone figure out what is going on?

Thank you.

```
&GATEWAY
COORD
6
Angstrom
C 0.00031448 0.00000000 0.04334060
N 0.00062994 0.00000000 1.32317716
H 0.92882820 0.00000000 -0.49115611
H -0.92846597 0.00000000 -0.49069213
H -0.85725321 0.00000000 1.86103989
H 0.85877656 0.00000000 1.86062860
BASIS= 3-21G
GROUP= nosym
>> FOREACH ITER in (1 .. 1000)
&SEWARD
>> IF ( $ITER = 1 )
&RASSCF
LUMORB
FileOrb= $Project.GssOrb
Symmetry= 1
Spin= 1
nActEl= 2 0 0
Inactive= 7
RAS2= 2
CIroot= 3 3 1
>> COPY $Project.JobIph $Project.JobOld
>> ENDIF
&RASSCF
JOBIPH; CIRESTART
Symmetry= 1
Spin= 1
nActEl= 2 0 0
Inactive= 7
RAS2= 2
CIroot= 3 3 1
MDRLXR= 2
>> COPY $Project.JobIph $Project.JobOld
&surfacehop
TULLY
SUBSTEP = 200
DECOHERENCE = 0.1
PSUB
&ALASKA
&Dynamix
VELVer
DT= 10.0
VELO= 3
THER= 2
TEMP=300
>> END DO
```

md.xyz

```
6
C -0.10081531 -1.18014287 -0.72118450
N 1.01191113 -1.02095720 0.78347417
H 4.90139020 -1.47626372 -1.94482958
H 0.59365671 -0.52535832 3.69737073
H 1.34649749 -2.05249648 0.92960318
H 3.34263006 -2.85465370 -0.18392594
6
C -0.20196553 -2.36034659 -1.48578839
N 2.02327318 -2.04206990 0.24375172
H 8.87352052 -2.95323558 -3.39782385
H 2.11588849 -1.05067005 7.88585758
H 3.55035068 -4.10411636 -0.00188401
H 5.82727181 -5.70884801 -2.22938412
6
C -0.30311794 -3.54069716 -2.25048033
N 3.03482865 -3.06341445 -0.29605760
H 12.84603350 -4.43049978 -4.85095403
H 3.63831500 -1.57604999 12.07486335
H 5.75346823 -6.15460075 -0.93335191
H 8.31230808 -8.56326920 -4.27510830
6
C -0.40428707 -4.72127014 -3.01531517
N 4.04658581 -4.08496686 -0.83597284
H 16.81925810 -5.90807969 -6.30435314
H 5.16103034 -2.10153071 16.26465317
H 7.95683334 -8.20527857 -1.86496913
H 10.79784045 -11.41817918 -6.32120482
```

Does anybody know how to print out the AO overlap matrix

either to the output file or to a file in the WorkDir?

Many thanks in advance for your help,

Robert

Is this possible in molcas?

]]>Among various result printed in MRCI output file, which result is for the MRCI energy in hatree. I am little bit confused which value I should take from the MRCI output file to draw Potential energy surface based on the MRCI result.

My input file:

*******************

```
&GATEWAY
coord
8
Geometry Specification
basis=aug-cc-pVDZ
group=C1
&SEWARD
&RASSCF
fileorb=$CurrDir/CASSCF.RasOrb
Spin=2
Nactel=11 0 0
Inactive=15
Ras2=11
&MOTRA
Lumorb
&GUGA
Electrons = 41
Spin = 2
Inactive= 15
Active= 6
Ciall= 1
&MRCI
SDCI
```

Are the matrices outputted by ANGMOM real (i.e. as they are printed) or are they imaginary, requiring some sort of adjustment from how they are printed in the .out file?

Thanks,

Jon

]]>I am computing the effect of external electric field on a certain molecule.I wanted to know the magnitude of electric field on the molecule due to the two platinum layers of opposite charges. Is it possible? I came across EFLD keyword in manual, If anyone has used this keyword before, can you tell me how to use it?.

Thanks in advance.

]]>I am new to Molcas calcultations. I am getting following error while carrying out SINGLE_ANISO calculation of the molecule of interest, what is the possible solutions.

```
--- Stop Module: single_aniso at Sat Oct 28 18:49:16 2017 /rc= -1 (Unknown) ---
--- Module single_aniso spent 1 minute and 59 seconds
Aborting..
```