Molcas

• downlad files
• unzip and untar
• export MOLCAS=
• configure
  possibly with a compiler option
  configure -compiler intel
  
• make
• molcas veryfy

You need to run the following suite of programs:

• Seward (generates the integrals needed)
• SCF (generate a HF reference wave function)
• RASSCF (generate a MCSCF wave function)
• CASPT2 (calculate the CASPT2 energy for one electronic state)
• CASPT2 (calculate the CASPT2 energy for next electronic state)
• ...

Seward
 &Seward &End
Title
  Molecule
*Test
RelInt
Multipoles
   4
Square
Symmetry
  x
* You give the symmetry by specifying the rotation axes (x,y,z) and planes of reflection (xy, xz, yz).

Basis set
  O.ANO-S...4s3p1d.
  O    0.00000000000000      0.00000000000000      2.22798694103100
End of Basis set
* You can select different types of basis sets and different contraction schemes quite freely.
* Note that coordinates are in a.u. unless specified by ANGSTROM at the end of each coordinate
* Note that you must ensure that symmetry related atoms are not included within the coordinates.

Basis set
  H.ANO-S...2s1p.
  H1    0.00000000000000      1.74610681383600     -1.10926915554300
  H2    0.00000000000000     -1.74610681383600     -1.10926915554300
End of Basis set
End of Input
 

SCF
 &Scf &End
Title
   Molecule
Occupied
  8 1
* This is the number of occupied orbitals of each symmetry species.
* You get the order of the symmetry species by running Seward with keyword TEST.
End Of Input
 

RASSCF (CASSCF)
 &RasScf &End
Title
  Molecule

Lumorb
*Jobiph
* This specifies the source of the input wavefunction: SCF=Lumorb, another Rasscf=Jobiph

Nactel
 10   0   0
* This is the number of active electrons (total number of electrons minus those in frozen or inactive orbitals)
* The maximum number of holes in Ras 1 andthe the maximum number of electrons in Ras3
* The latter two should be zero in CASSCF

Spin
  1
* This specifies the multiplicity (2s+1)

Inactive
  3 0
* This is the number of inactive orbitals in each symmetry species
Ras1
  0 0
Ras2
  7 2
Ras3
  0 0
* This is the number of orbitals in RAS1-3. In CASSCF, all active orbitals should be Ras2

CiRoot
  2  2
  1  2
  1  1
* This allows the wavefunction to be the average of several electronic states
* Typically the first two numbers should be the number of electronic states of interest (in this symmetry)
* Then you enumerate the the states (typically 1, 2, 3, ...)
* Finally you give the weight of each state (typically 1, 1, 1, ...)
Symmetry
  1
* This is the desired symmetry of the wavefunction
End Of Input
 

CASPT2
 &CasPt2 &End
Title
   Molecule
Frozen
   0 1
* This specifies the orbitals to freeze in each symmetry.
Lroot
   1
* This specifies the state of interest (i.e. the root in the CASSCF reference calculation)

Shift
  0.3
* This adds a level shift to the external part of the zero-order Hamiltonian. It is used to remove intruder states.

End Of Input

#!/bin/ksh
export Project=name
export WorkDir=/temp1/ulf/$Project
export Input=$PWD/"$Project"
export Output=$PWD/"$Project".out
export PATH=$PATH:.
mkdir $WorkDir
cd $WorkDir
if [ $? -ne 0 ] ; then exit ; fi

export MOLCAS=/molcas/default
ln -sf $MOLCAS/shell/molcas.shell molcas
export MOLCASMEM=480
export MOLCASRAMD=24
export MOLCASDISK=1900

# Run Seward
molcas run  seward  "$Input" >>"$Output"
if [ $? -ne 0 ] ; then ls -l ; exit ; fi

# Run SCF
molcas run  scf     "$Input" >>"$Output"
if [ $? -ne 0 ] ; then ls -l ; exit ; fi

# Run CasScf
ln -fs "$Project".ScfOrb INPORB
#ln -fs "$Project".RasOrb INPORB
#cp "$Project".JobIph "$Project".JobOld
#ln -fs "$Project".JobOld JOBOLD
molcas run  rasscf  "$Input" >>"$Output"
if [ $? -ne 0 ] ; then ls -l ; exit ; fi
cp "$Project".JobIph "$Project".JobOld
ln -fs "$Project".JobOld JOBOLD

#molcas run  rasread "$Input" >>"$Output"
#if [ $? -ne 0 ] ; then ls -l ; exit ; fi

# Run first CASPT2
ln -fs "$Project".JobIph JOBIPH
molcas run  caspt2  "$Input" >>"$Output"
if [ $? -ne 0 ] ; then ls -l ; exit ; fi

# Run second CASPT2
# Note the altered input file
ln -fs "$Project".JobIph JOBIPH
molcas run  caspt2  "$Input"2 >>"$Output"
if [ $? -ne 0 ] ; then ls -l ; exit ; fi

#molcas run  alaska  "$Input"
#molcas run  slapaf  "$Input"

rm molcas.temp.*
exit
 

New suggestions for Turbomole-like DFT calculations (RL 120124)

&Gateway
Basis set
C.DEF-SV(P) 
C1         -5.07200       6.21100     -20.52700 Angstrom
C2         -3.90500       7.06400     -19.96700 Angstrom
C3         -2.50900      12.27600     -19.30500 Angstrom
C4         -1.96100       8.53100     -20.41100 Angstrom
C5         -0.83700       8.32400     -21.35000 Angstrom
C6         -0.30300       6.97200     -21.15600 Angstrom
C7         -0.39700       5.89900     -21.95100 Angstrom
C8          0.87500       5.15900     -20.24700 Angstrom
C9          1.65700       4.43000     -19.34900 Angstrom
C10         2.04900       5.03400     -18.14900 Angstrom
C11         1.59500       6.33800     -17.87100 Angstrom
C12         0.88300       7.06800     -18.82000 Angstrom
C13         0.52300       6.51600     -20.07900 Angstrom
C14        -2.51700       9.96800     -20.41200 Angstrom
End of Basis
Basis set
H.DEF-SV(P) 
H1          2.73100       4.56500     -17.45600 Angstrom
H2          1.95000       6.78900     -16.95600 Angstrom
H3          0.71300       8.12500     -18.67800 Angstrom
H4         -5.66253       5.73887     -19.74185 Angstrom
H5         -4.76687       5.41165     -21.20230 Angstrom
H6         -5.83541       6.72745     -21.10888 Angstrom 
H7         -1.72087      10.35488     -18.63581 Angstrom
H8         -3.53228      12.43304     -19.64609 Angstrom
H9         -2.17901      12.64799     -18.33503 Angstrom
H10        -1.84684      12.75342     -20.02729 Angstrom
H11        -3.29800       7.60000     -21.77600 Angstrom
H12        -1.57000       8.24900     -19.43400 Angstrom
H13        -1.17600       8.35700     -22.38600 Angstrom
H14        -0.01700       9.03500     -21.24500 Angstrom
H15        -1.00500       5.89300     -22.84400 Angstrom
H16         0.19200       3.87500     -21.74600 Angstrom
H17         1.98300       3.42100     -19.55300 Angstrom
End of Basis
Basis set
N.DEF-SV(P) 
N1         -2.22700      10.81000     -19.38200 Angstrom
N2         -3.07000       7.65500     -20.79300 Angstrom
N3          0.27700       4.82100     -21.40300 Angstrom
End of Basis
Basis set
O.DEF-SV(P) 
O1         -3.20700      10.32200     -21.36300 Angstrom
O2         -3.88500       7.29100     -18.77600 Angstrom
End of Basis
*ricd
RIJ

&Seward
Grid Input
Grid=Coarse
End of Grid Input
mult = 0

&SCF 
thresholds=1.0d-4 1.0d-1 1.5d-1 0.2d-1
KSDFT=BLYP

&Seward
mult = 3
OneOnly
Expert

&SCF 
Restart
thresholds=5.0d-5 1.0d-1 1.5d-1 0.2d-1
KSDFT=BLYP

Run direct SCF with Turbomole-style convergence
In Seward:
DIRECT

In SCF:
DISK
 0 0
TTHRE
1.0d-6 1.0d-3 1.1d-3 0.2d-3

TI diagnostic with Molcas

ComQum with Molcas

Description of ComQum in molcas (from the now deleted comqum.tex file, in ~ulf/Text/Old/Other/Molcas/comqum.tex):

I want to inform you about possibility to use (and of course, test)
graphical interface (GUI) to prepare input data for MOLCAS and observe
results of calculations.

To use GUI:
---------------------------
1. set up $ProjectDir (actually it is your "../$WorkDir" ), say,
export ProjectDir=/temp1/username/molcas/

2. type:
cerius2
---------------------------

Program has (I hope) intuitive interface, but GUI manual and tutorial
are coming soon...

Error codes in Molcas