Molcas Forum

Lukhmanul Hakeem k

Member

Registered: 2024-02-05

Posts: 11

Error encountered in the optimization and frequency calculation using

Dear Sir,
I'm new at using molcas and I've been stuck in a problem while doing a optimization and frequency calculation using CASPT2 level of theory. At the beginning of the calculation it always gives me error like this.

 ###############################################################################
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 ###    Location: AixRd                                                      ###
 ###    File: CHVEC1                                                         ###
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 ###    Premature abort while reading buffer from disk                       ###
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 ###    End of file reached                                                  ###
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[ process      0]: xquit (rc =    162): _IO_ERROR_READ_

Program aborted. Backtrace:
#0  0x5640996f882b in ???
#1  0x564099660822 in ???
#2  0x564099726b8e in ???
#3  0x5640996ca8d9 in ???
#4  0x5640996ca57c in ???
#5  0x5640996ca3cb in ???
#6  0x564099613104 in ???
#7  0x5640995df399 in ???
#8  0x5640995df872 in ???
#9  0x56409957b07f in ???
#10  0x564099581896 in ???
#11  0x56409953a897 in ???
#12  0x5640994ed552 in ???
#13  0x5640994ea0ba in ???
#14  0x7f5dcbf24d84 in ???
#15  0x5640994ea10c in ???
--- Stop Module: caspt2 at Mon Feb 26 23:22:01 2024 /rc=-6 ---
--- Module caspt2 spent 16 minutes 59 seconds ---

>>> END DO

.########################.
.# Non-zero return code #.
.########################.

    Timing: Wall=1116.07 User=963.84 System=114.08

my molcas.input file is

**     MOLCAS.input generated by molcas_input.py Version 3.0

&GATEWAY
COORD
21

C1      2.584269000      0.708207000      0.000009000
C2      2.544436000     -0.717506000      0.000054000
C3      1.338023000     -1.395933000      0.000007000
C4      0.155300000     -0.645047000     -0.000070000
C5      0.172442000      0.775746000     -0.000082000
C6      1.416542000      1.440989000     -0.000071000
O7      3.832082000      1.269083000      0.000015000
O8      3.752153000     -1.348935000      0.000171000
N9     -1.155124000     -1.044376000     -0.000128000
C10     -1.971281000      0.075271000     -0.000214000
C11     -1.183566000      1.208948000     -0.000148000
H12     -1.513113000     -1.986432000     -0.000169000
C13     -3.412289000     -0.111418000     -0.000321000
O14     -4.101254000      1.055810000      0.000295000
O15     -3.961531000     -1.196376000      0.000183000
H16      1.320498000     -2.482507000      0.000069000
H17      1.458919000      2.527230000     -0.000140000
H18      3.756644000      2.230637000      0.000614000
H19      3.625001000     -2.305255000     -0.000260000
H20     -1.552707000      2.223143000     -0.000174000
H21     -5.044224000      0.831617000      0.000668000
GROUP = nosym
TITLE = Molcas-Opt
BASIS = cc-pVDZ
RICD
**     ================ Optimization ================

>> COPY FORCE SingletOrbitals.RasOrb INPORB
>>> DO WHILE

&SEWARD
CHOLESKY


&RASSCF
SPIN   = 1
NACTEL = 6,0,0
INACT  = 47
RAS2   = 6
CIROOT = 2,2,1
LUMORB

&CASPT2
GRDT
SHIFT         = 0.30
IPEASHIFT  = 0.00
MAXITER    = 120
* If using MOLCAS v>=8.1, uncomment the following line to get CASPT2 properties (dipole moments):
*PROP
MULTISTATE = 2 1 2
RLXROOT = 1

&SLAPAF
>>> ENDDO

**     ================ Frequencies ================

&MCKINLEY

*     Infos:
*     mhgroup1 at padmanabha1
*     Date: 2024-02-21 00:02:43.755356
*     Current directory: /home/mhgroup1/PKLu/DHICA/SHARC/NEWCASP

Could you please provide guidance on how to resolve this error?. Looking forward to your guidance.

Best regards,
LUKHMANUL HAKEEM K.

Last edited by Lukhmanul Hakeem k (2024-02-27 05:34:16)

Lukhmanul Hakeem k

Member

Registered: 2024-02-05

Posts: 11

Re: Error encountered in the optimization and frequency calculation using

Dear Sir,
Please consider my request.

Thanks & Regards,
Lukhmanul Hakeem K.