CASSCF computation

General discussion of the Cambridge quantum Monte Carlo code CASINO; how to install and setup; how to use it; what it does; applications.
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s.nasiri
Posts: 16
Joined: Sun Jun 02, 2013 11:41 am

CASSCF computation

Post by s.nasiri »

Dear All

I want to do a CASSCF computation for LiH molecule. but gaussiantoqmc can't convert. Could anyone help me?

Your Sincerely
S. Nasiri

############################# input ######################################

%nprocshared=4
%chk=LIHCAS2.chk
# casscf(4,8)/aug-cc-pvtz guess=alter iop(4/46=3,4/21=10,4/21=100) pop=full

Title Card Required

0 1
Li 0.00000000 0.00000000 2.00000000
H 0.00000000 0.00000000 -6.00000000

############################################ gaussiantoqmc ###################################

gaussiantoqmc

Gaussian94/98/03 -> QMC wave function conversion utility.

This program assumes that the Gaussian job file, output file
and formatted checkpoint file are all in the current directory
and share the same root name. The suffixes of the output and
checkpoint files are assumed to be '.out' and '.fchk' (or '.Fchk'), respectively.
The resulting 'gwfn.data' file is in '[root name].qmc'.

Please enter the root of the Gaussian94/98/03 input file name:
LIHCAS2

Reading file LIHCAS2.fchk

2 atoms.
2 alpha and 2 beta electrons.
69 basis functions.
Reading atomic numbers...
Reading valence charges...
Reading coordinates of each centre...
23 contracted shells.
40 primitive shells.
Max. AM of any shell is 3.
Reading AM of each shell...
We have 0 SP shells.
Reading the no. of primitives/shell...
Reading the shell to atom map...
Reading the primitive exponents...
Reading the contraction coefficients...
Reading the Coordinates of each shell...
Reading the alpha MO exp'n coeffs...

Spin multiplicity = 1

Reading n-n repulsion energy from LIHCAS2.out

Reading CASSCF state number 1 from LIHCAS2.out

No. of active spin-up = 2
No. of active spin-down = 2
No. of occupied, frozen MOs = 0
Warning - could not find string: DELETED
Warning - could not find string: FINAL PRINTING
Error searching for FINAL PRINTING .
##########################################################################################
Mdeible
Posts: 13
Joined: Tue Jun 11, 2013 2:46 pm

Re: CASSCF computation

Post by Mdeible »

Hi,

It sounds like you are using an old version of CASINO, which includes the old converter. If you use the most recent version of CASINO, it should work with G03 and G09.

What version of Gaussian and CASINO are you using?

Mike
Katharina Doblhoff
Posts: 84
Joined: Tue Jun 17, 2014 6:50 am

Re: CASSCF computation

Post by Katharina Doblhoff »

If you are using g09, I have a converter that should work for small enough CAS spaces, but it not fully tested. However, if you are using g09 and cannot get the current converter distributed with casino to work (which I could not), post again on the forum and I can give you my converter.
Tomohiro Ichibha
Posts: 10
Joined: Sun May 24, 2015 8:14 am

Re: CASSCF computation

Post by Tomohiro Ichibha »

Follwing casino manual,
I think you should add FormCheck=(MO,Basis) into input file.
Mdeible
Posts: 13
Joined: Tue Jun 11, 2013 2:46 pm

Re: CASSCF computation

Post by Mdeible »

Also, you haven't given the complete input here. guess=alter means that Gaussian is looking for a list of orbitals to rotate after the xyz coordinates. I'm assuming you have an output generated that list determinants and weights, meaning there is more to your input file?

Mike
s.nasiri
Posts: 16
Joined: Sun Jun 02, 2013 11:41 am

Re: CASSCF computation

Post by s.nasiri »

Dear All,
Thanks for your help.
1)I used FormCheck=(MO,Basis) and unfortunately it doesn’t work.
2) Dear Mike, you are right, I used an older version (CASINO_2.12.1) and now I get the newer version (CASINO current beta). Also again your right, I followed the process as described in the g09 manual (at first I did a HF computation then CASSCF). However, I can’t convert to CASINO file. In the manual indicated the maybe gaussiantoqmc confused with many IOPs, so I used different input files for Gaussian, but all of them are failing, and all of them has the same error.

Your Sincerely
Saeed Nasiri


************************************ initial HF computation ************************************************************
%nprocshared=4
%chk=LIHCAS1.chk
# hf/aug-cc-pvtz guess=only pop=reg

Title Card Required

0 1
Li 0.00000000 0.00000000 2.00000000
H 0.00000000 0.00000000 -6.00000000

*************************************** CASSCF******************************************************
input1
==========
%nprocshared=4
%chk=LIHCAS2.chk
#p casscf(4,8)/aug-cc-pvtz guess=alter iop(4/46=3,4/21=100) pop=full

Title Card Required

0 1
Li 0.00000000 0.00000000 2.00000000
H 0.00000000 0.00000000 -6.00000000

input2
==========
%nprocshared=4
%chk=LIHCAS3.chk
#p casscf(4,8)/aug-cc-pvtz guess=alter iop(4/46=3,4/21=100)

Title Card Required

0 1
Li 0.00000000 0.00000000 2.00000000
H 0.00000000 0.00000000 -6.00000000

input3
==========
%nprocshared=4
%chk=LIHCAS4.chk
#p casscf(4,8)/aug-cc-pvtz guess=alter iop(4/46=3,4/21=10,4/21=100)

Title Card Required

0 1
Li 0.00000000 0.00000000 2.00000000
H 0.00000000 0.00000000 -6.00000000


*************************************************** gaussianto qmc **********************************************************

gaussiantoqmc

Gaussian94/98/03 -> QMC wave function conversion utility.

This program assumes that the Gaussian job file, output file
and formatted checkpoint file are all in the current directory
and share the same root name. The suffixes of the output and
checkpoint files are assumed to be '.out' and '.fchk' (or '.Fchk'), respectively.
The resulting 'gwfn.data' file is in '[root name].qmc'.

Please enter the root of the Gaussian94/98/03 input file name:
LIHCAS4

Reading file LIHCAS4.fchk

2 atoms.
2 alpha and 2 beta electrons.
69 basis functions.
69 independent functions.
23 contracted shells.
Max. AM of any shell is 3.
Largest degree of contraction is 8.
40 primitive shells.
Reading atomic numbers...
Reading valence charges...
Reading coordinates of each centre...
Reading AM of each shell...
We have 0 SP shells.
Reading the no. of primitives/shell...
Reading the shell to atom map...
Reading the primitive exponents...
Reading the contraction coefficients...
Reading the Coordinates of each shell...
Reading the alpha MO exp'n coeffs...

Spin multiplicity = 1

Reading n-n repulsion energy from LIHCAS4.out

Reading CASSCF state number 1 from LIHCAS4.out

No. of active spin-up = 2
No. of active spin-down = 2
No. of occupied, frozen MOs = 0
Warning - could not find string: DELETED

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.

> WARNING: CSFs with coefficients < 1.0D-07 have been dropped.
Warning - could not find string: PRIMARY
forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read
Image PC Routine Line Source
gaussiantoqmc 00000000004AB55E Unknown Unknown Unknown
gaussiantoqmc 00000000004A9FF6 Unknown Unknown Unknown
gaussiantoqmc 00000000004675E2 Unknown Unknown Unknown
gaussiantoqmc 000000000042ABCB Unknown Unknown Unknown
gaussiantoqmc 000000000042A132 Unknown Unknown Unknown
gaussiantoqmc 000000000044143B Unknown Unknown Unknown
gaussiantoqmc 000000000043FC6C Unknown Unknown Unknown
gaussiantoqmc 000000000041A37B Unknown Unknown Unknown
gaussiantoqmc 0000000000424935 Unknown Unknown Unknown
gaussiantoqmc 000000000040D16E Unknown Unknown Unknown
gaussiantoqmc 000000000040911C Unknown Unknown Unknown
libc.so.6 00007FD88BA4576D Unknown Unknown Unknown
gaussiantoqmc 0000000000409019 Unknown Unknown Unknown
s.nasiri
Posts: 16
Joined: Sun Jun 02, 2013 11:41 am

Re: CASSCF computation

Post by s.nasiri »

any suggestions? :cry:
s.nasiri
Posts: 16
Joined: Sun Jun 02, 2013 11:41 am

Re: CASSCF computation

Post by s.nasiri »

Dear Katharina

I could not convert wfn to CASINO file. Can I have your converter?
Katharina Doblhoff
Posts: 84
Joined: Tue Jun 17, 2014 6:50 am

Re: CASSCF computation

Post by Katharina Doblhoff »

I can do so if you send me your mail address...
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